[2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C103H99Cl4F3N12O12S — CID 159395480

About [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

[2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 159395480) has the molecular formula C103H99Cl4F3N12O12S and a molecular weight of 1927.87 g/mol. Its IUPAC name is [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 159395480
• Molecular Formula: C103H99Cl4F3N12O12S
• Molecular Weight: 1927.87 g/mol
• Exact Mass: 1924.59
• IUPAC Name: [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CC(C)NC(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.Cc1ccc(C)n1-c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(Cl)c1.O=C(c1ccc(Cl)cc1Cl)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccc(S(=O)(=O)C2CCOC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H]
• InChI: InChI=1S/C28H27ClN4O2.C27H25F3N2O5S.C26H28N4O3.C22H17Cl3N2O2.H2/c1-18-8-9-19(2)33(18)20-10-11-21(24(29)16-20)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;28-27(29,30)24-10-9-23-26(37-22-4-2-1-3-21(22)32(23)24)12-14-31(15-13-26)25(33)18-5-7-19(8-6-18)38(34,35)20-11-16-36-17-20;1-17(2)28-24(31)18-8-10-19(11-9-18)25(32)30-14-12-26(13-15-30)21-16-27-29(3)23(21)20-6-4-5-7-22(20)33-26;23-14-3-5-16(17(25)12-14)21(28)26-10-7-22(8-11-26)20-2-1-9-27(20)18-6-4-15(24)13-19(18)29-22;/h4-11,16-17H,12-15H2,1-3H3;1-10,20H,11-17H2;4-11,16-17H,12-15H2,1-3H3,(H,28,31);1-6,9,12-13H,7-8,10-11H2;1H
• InChIKey: LMQSSGGSKOVBJC-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 241.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.87
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 159395480) is [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CC(C)NC(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.Cc1ccc(C)n1-c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(Cl)c1.O=C(c1ccc(Cl)cc1Cl)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.O=C(c1ccc(S(=O)(=O)C2CCOC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].

What is the InChIKey of [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is LMQSSGGSKOVBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2.C27H25F3N2O5S.C26H28N4O3.C22H17Cl3N2O2.H2/c1-18-8-9-19(2)33(18)20-10-11-21(24(29)16-20)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;28-27(29,30)24-10-9-23-26(37-22-4-2-1-3-21(22)32(23)24)12-14-31(15-13-26)25(33)18-5-7-19(8-6-18)38(34,35)20-11-16-36-17-20;1-17(2)28-24(31)18-8-10-19(11-9-18)25(32)30-14-12-26(13-15-30)21-16-27-29(3)23(21)20-6-4-5-7-22(20)33-26;23-14-3-5-16(17(25)12-14)21(28)26-10-7-22(8-11-26)20-2-1-9-27(20)18-6-4-15(24)13-19(18)29-22;/h4-11,16-17H,12-15H2,1-3H3;1-10,20H,11-17H2;4-11,16-17H,12-15H2,1-3H3,(H,28,31);1-6,9,12-13H,7-8,10-11H2;1H.

What are the key properties of [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

[2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 1927.87 g/mol, XLogP of 20.21, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(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)-(2,4-dichlorophenyl)methanone;4-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-N-propan-2-ylbenzamide;molecular hydrogen;[4-(oxolan-3-ylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 159395480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).