[4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone — IUPAC name, SMILES, InChIKey & properties

Name: [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone

[4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 165111041) has the molecular formula C115H118F2N16O10 and a molecular weight of 1922.31 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name	[4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID	165111041
Molecular Formula	C115H118F2N16O10
Molecular Weight	1922.31 g/mol
Exact Mass	1920.92
IUPAC Name	[4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone
SMILES	CCN1CCN(C(=O)c2cnc3c(ccn3-c3ccc(OC)cc3)c2)CC1.COc1ccc(-n2ccc3cc(C(=O)N4CC(c5ccccc5)C4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4CCC(C(C)(F)F)CC4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4CCC(c5ccccc5)CC4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4[C@H](C)CCC[C@@H]4C)cnc32)cc1
InChI	InChI=1S/C26H25N3O2.C24H21N3O2.C22H23F2N3O2.C22H25N3O2.C21H24N4O2/c1-31-24-9-7-23(8-10-24)29-16-13-21-17-22(18-27-25(21)29)26(30)28-14-11-20(12-15-28)19-5-3-2-4-6-19;1-29-22-9-7-21(8-10-22)27-12-11-18-13-19(14-25-23(18)27)24(28)26-15-20(16-26)17-5-3-2-4-6-17;1-22(23,24)17-8-10-26(11-9-17)21(28)16-13-15-7-12-27(20(15)25-14-16)18-3-5-19(29-2)6-4-18;1-15-5-4-6-16(2)25(15)22(26)18-13-17-11-12-24(21(17)23-14-18)19-7-9-20(27-3)10-8-19;1-3-23-10-12-24(13-11-23)21(26)17-14-16-8-9-25(20(16)22-15-17)18-4-6-19(27-2)7-5-18/h2-10,13,16-18,20H,11-12,14-15H2,1H3;2-14,20H,15-16H2,1H3;3-7,12-14,17H,8-11H2,1-2H3;7-16H,4-6H2,1-3H3;4-9,14-15H,3,10-13H2,1-2H3/t;;;15-,16+;
InChIKey	ZYJYAHJCFOMKOU-XPBNADIDSA-N
XLogP	21.12
TPSA	240.04 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	19
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.31
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Analyze [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone?

The IUPAC name of [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone (CID 165111041) is [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone?

The canonical SMILES for [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone is CCN1CCN(C(=O)c2cnc3c(ccn3-c3ccc(OC)cc3)c2)CC1.COc1ccc(-n2ccc3cc(C(=O)N4CC(c5ccccc5)C4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4CCC(C(C)(F)F)CC4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4CCC(c5ccccc5)CC4)cnc32)cc1.COc1ccc(-n2ccc3cc(C(=O)N4[C@H](C)CCC[C@@H]4C)cnc32)cc1.

What is the InChIKey of [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone?

The InChIKey is ZYJYAHJCFOMKOU-XPBNADIDSA-N. The full InChI is InChI=1S/C26H25N3O2.C24H21N3O2.C22H23F2N3O2.C22H25N3O2.C21H24N4O2/c1-31-24-9-7-23(8-10-24)29-16-13-21-17-22(18-27-25(21)29)26(30)28-14-11-20(12-15-28)19-5-3-2-4-6-19;1-29-22-9-7-21(8-10-22)27-12-11-18-13-19(14-25-23(18)27)24(28)26-15-20(16-26)17-5-3-2-4-6-17;1-22(23,24)17-8-10-26(11-9-17)21(28)16-13-15-7-12-27(20(15)25-14-16)18-3-5-19(29-2)6-4-18;1-15-5-4-6-16(2)25(15)22(26)18-13-17-11-12-24(21(17)23-14-18)19-7-9-20(27-3)10-8-19;1-3-23-10-12-24(13-11-23)21(26)17-14-16-8-9-25(20(16)22-15-17)18-4-6-19(27-2)7-5-18/h2-10,13,16-18,20H,11-12,14-15H2,1H3;2-14,20H,15-16H2,1H3;3-7,12-14,17H,8-11H2,1-2H3;7-16H,4-6H2,1-3H3;4-9,14-15H,3,10-13H2,1-2H3/t;;;15-,16+;.

What are the key properties of [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone?

Where does this data come from?

All data for [4-(1,1-difluoroethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-ethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(3-phenylazetidin-1-yl)methanone;[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 165111041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).