(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide — IUPAC name, SMILES, InChIKey & properties

Name: (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide

(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide (PubChem CID 165058833) has the molecular formula C138H191BrF12N20O16S5 and a molecular weight of 2854.38 g/mol. Its IUPAC name is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide.

Molecular Properties

Compound Name	(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide
PubChem CID	165058833
Molecular Formula	C138H191BrF12N20O16S5
Molecular Weight	2854.38 g/mol
Exact Mass	2851.23
IUPAC Name	(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide
SMILES	Br.C.C.C.CC1CCC(C=O)CC1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1
InChI	InChI=1S/4C27H35F3N4O3S.C19H24N4O3S.C8H14O.3CH4.BrH/c41-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;1-7-2-4-8(6-9)5-3-7;;;;/h49-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);6-8H,2-5H2,1H3;31H4;1H/t418?,21?,25-;17-;;;;;/m00000...../s1
InChIKey	MCCGJNNSRKDYCK-AACZSHSWSA-N
XLogP	26.82
TPSA	487.16 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds	39
Heavy Atoms	192
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2854.38
LogP ≤ 5	26.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide?

The IUPAC name of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide (CID 165058833) is (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide.

What is the SMILES notation for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide?

The canonical SMILES for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide is Br.C.C.C.CC1CCC(C=O)CC1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.

What is the InChIKey of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide?

The InChIKey is MCCGJNNSRKDYCK-AACZSHSWSA-N. The full InChI is InChI=1S/4C27H35F3N4O3S.C19H24N4O3S.C8H14O.3CH4.BrH/c4*1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;1-7-2-4-8(6-9)5-3-7;;;;/h4*9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);6-8H,2-5H2,1H3;3*1H4;1H/t4*18?,21?,25-;17-;;;;;/m00000...../s1.

What are the key properties of (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide?

Where does this data come from?

All data for (7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tetrakis((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide is sourced from PubChem (CID 165058833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).