N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen

C34H48F2N6O — CID 153404076

IUPACN-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen
SMILESC=CC(C)C1=C(CC)[C@H](NC(=O)c2cn(Cc3ccc(N4CC5C(C4)C5(F)F)nc3C)c3ncncc23)CC1.CC.CC.[H][H]
InChIInChI=1S/C30H34F2N6O.2C2H6.H2/c1-5-17(3)21-8-9-26(20(21)6-2)36-29(39)23-13-38(28-22(23)11-33-16-34-28)12-19-7-10-27(35-18(19)4)37-14-24-25(15-37)30(24,31)32;2*1-2;/h5,7,10-11,13,16-17,24-26H,1,6,8-9,12,14-15H2,2-4H3,(H,36,39);2*1-2H3;1H/t17?,24?,25?,26-;;;/m1.../s1
InChIKeyYXIVAOKJWCKPSG-UPLKGATFSA-N
MW594.80 g/mol
LogP7.60
Rot. Bonds8

About N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen

N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen (PubChem CID 153404076) has the molecular formula C34H48F2N6O and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen
PubChem CID153404076
Molecular FormulaC34H48F2N6O
Molecular Weight594.80 g/mol
Exact Mass594.39
IUPAC NameN-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen
SMILESC=CC(C)C1=C(CC)[C@H](NC(=O)c2cn(Cc3ccc(N4CC5C(C4)C5(F)F)nc3C)c3ncncc23)CC1.CC.CC.[H][H]
InChIInChI=1S/C30H34F2N6O.2C2H6.H2/c1-5-17(3)21-8-9-26(20(21)6-2)36-29(39)23-13-38(28-22(23)11-33-16-34-28)12-19-7-10-27(35-18(19)4)37-14-24-25(15-37)30(24,31)32;2*1-2;/h5,7,10-11,13,16-17,24-26H,1,6,8-9,12,14-15H2,2-4H3,(H,36,39);2*1-2H3;1H/t17?,24?,25?,26-;;;/m1.../s1
InChIKeyYXIVAOKJWCKPSG-UPLKGATFSA-N
XLogP7.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen with MolForge

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Related Compounds

1-(5-Fluoropentyl)-N-(1-methyl-1-phenylethyl)-1H-pyrrolo(2,3-b)pyridine-3-carboxamide
CID 129532613
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CID 56834890
(3R)-1-(2-(1-((4-fluorophenyl)methyl)-1H-indol-2-yl)-3-methylimidazo(1,2-a)pyridine-7-carbonyl)piperidin-3-amine
CID 138578805
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
7-(2-Aminopyrimidin-5-yl)-1-{[(1r)-1-cyclopropyl-2,2,2-trifluoroethyl]amino}-5h-pyrido[4,3-b]indole-4-carboxamide
CID 42622934
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)pyridin-2-yl]ethanone
CID 66823478
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[(7S)-4-amino-6-methylidene-7-(prop-2-enoylamino)-7,8-dihydropyrimido[5,4-b]pyrrolizin-5-yl]-N-pyridin-2-ylbenzamide
CID 145968683
US11001586, Example 55
CID 146402892

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen?
The IUPAC name of N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen (CID 153404076) is N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen is C=CC(C)C1=C(CC)[C@H](NC(=O)c2cn(Cc3ccc(N4CC5C(C4)C5(F)F)nc3C)c3ncncc23)CC1.CC.CC.[H][H].
What is the InChIKey of N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen?
The InChIKey is YXIVAOKJWCKPSG-UPLKGATFSA-N. The full InChI is InChI=1S/C30H34F2N6O.2C2H6.H2/c1-5-17(3)21-8-9-26(20(21)6-2)36-29(39)23-13-38(28-22(23)11-33-16-34-28)12-19-7-10-27(35-18(19)4)37-14-24-25(15-37)30(24,31)32;2*1-2;/h5,7,10-11,13,16-17,24-26H,1,6,8-9,12,14-15H2,2-4H3,(H,36,39);2*1-2H3;1H/t17?,24?,25?,26-;;;/m1.../s1.
What are the key properties of N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen?
N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen has a molecular weight of 594.80 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-but-3-en-2-yl-2-ethylcyclopent-2-en-1-yl]-7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 153404076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).