[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen

C105H103Cl2F2N11O15S — CID 161471547

About [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen

[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (PubChem CID 161471547) has the molecular formula C105H103Cl2F2N11O15S and a molecular weight of 1900.01 g/mol. Its IUPAC name is [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
• PubChem CID: 161471547
• Molecular Formula: C105H103Cl2F2N11O15S
• Molecular Weight: 1900.01 g/mol
• Exact Mass: 1897.67
• IUPAC Name: [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(S(C)=O)ccc23)cc1CO.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C1(O)COC1.Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1.[H][H]
• InChI: InChI=1S/C28H27ClN4O2.C27H30N2O5S.C26H25ClN2O5.C24H19F2N3O3.H2/c1-18-8-9-19(2)33(18)24-16-20(29)10-11-21(24)27(34)32-14-12-28(13-15-32)23-17-30-31(3)26(23)22-6-4-5-7-25(22)35-28;1-18(2)33-22-9-8-19(16-20(22)17-30)26(31)28-14-12-27(13-15-28)24-10-11-25(35(3)32)29(24)21-6-4-5-7-23(21)34-27;1-32-21-13-17(4-6-19(21)25(31)15-33-16-25)24(30)28-11-8-26(9-12-28)23-3-2-10-29(23)20-7-5-18(27)14-22(20)34-26;25-23(26)31-19-7-3-1-5-17(19)22(30)28-13-11-24(12-14-28)21-10-9-16(15-27)29(21)18-6-2-4-8-20(18)32-24;/h4-11,16-17H,12-15H2,1-3H3;4-11,16,18,30H,12-15,17H2,1-3H3;2-7,10,13-14,31H,8-9,11-12,15-16H2,1H3;1-10,23H,11-14H2;1H
• InChIKey: WDDPZCOHVYEHBA-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 273.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.01
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The IUPAC name of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (CID 161471547) is [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.

What is the SMILES notation for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The canonical SMILES for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(S(C)=O)ccc23)cc1CO.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C1(O)COC1.Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1.[H][H].

What is the InChIKey of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

The InChIKey is WDDPZCOHVYEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2.C27H30N2O5S.C26H25ClN2O5.C24H19F2N3O3.H2/c1-18-8-9-19(2)33(18)24-16-20(29)10-11-21(24)27(34)32-14-12-28(13-15-32)23-17-30-31(3)26(23)22-6-4-5-7-25(22)35-28;1-18(2)33-22-9-8-19(16-20(22)17-30)26(31)28-14-12-27(13-15-28)24-10-11-25(35(3)32)29(24)21-6-4-5-7-23(21)34-27;1-32-21-13-17(4-6-19(21)25(31)15-33-16-25)24(30)28-11-8-26(9-12-28)23-3-2-10-29(23)20-7-5-18(27)14-22(20)34-26;25-23(26)31-19-7-3-1-5-17(19)22(30)28-13-11-24(12-14-28)21-10-9-16(15-27)29(21)18-6-2-4-8-20(18)32-24;/h4-11,16-17H,12-15H2,1-3H3;4-11,16,18,30H,12-15,17H2,1-3H3;2-7,10,13-14,31H,8-9,11-12,15-16H2,1H3;1-10,23H,11-14H2;1H.

What are the key properties of [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?

[4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen has a molecular weight of 1900.01 g/mol, XLogP of 18.29, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(3-hydroxyoxetan-3-yl)-3-methoxyphenyl]methanone;1-[2-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-(1'-methylsulfinylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is sourced from PubChem (CID 161471547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).