(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

C22H19F2N5O2 — CID 129246764

IUPAC(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C1CNCc2[nH]c(-c3ccnc(NC(=O)[C@@H]4CC4(F)F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C22H19F2N5O2/c23-22(24)9-14(22)21(31)29-17-8-12(6-7-26-17)19-20(27-13-4-2-1-3-5-13)18-15(28-19)10-25-11-16(18)30/h1-8,14,25,27-28H,9-11H2,(H,26,29,31)/t14-/m0/s1
InChIKeyKGDJPVMBUJGOAR-AWEZNQCLSA-N
MW423.42 g/mol
LogP3.70
Rot. Bonds5

About (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 129246764) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID129246764
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C1CNCc2[nH]c(-c3ccnc(NC(=O)[C@@H]4CC4(F)F)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C22H19F2N5O2/c23-22(24)9-14(22)21(31)29-17-8-12(6-7-26-17)19-20(27-13-4-2-1-3-5-13)18-15(28-19)10-25-11-16(18)30/h1-8,14,25,27-28H,9-11H2,(H,26,29,31)/t14-/m0/s1
InChIKeyKGDJPVMBUJGOAR-AWEZNQCLSA-N
XLogP3.70
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-3-fluoro-4-methoxybenzamide
CID 129246548
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
CID 134563139
N-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 126520358
N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929
1-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 118607242
N-[4-[3-(4-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 118607032
N-[4-[3-(3-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 118607092
N-[4-[(5S,5aS)-3-anilino-5,5a-dimethyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 135303014
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
CID 118606713

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (CID 129246764) is (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is O=C1CNCc2[nH]c(-c3ccnc(NC(=O)[C@@H]4CC4(F)F)c3)c(Nc3ccccc3)c21.
What is the InChIKey of (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is KGDJPVMBUJGOAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-22(24)9-14(22)21(31)29-17-8-12(6-7-26-17)19-20(27-13-4-2-1-3-5-13)18-15(28-19)10-25-11-16(18)30/h1-8,14,25,27-28H,9-11H2,(H,26,29,31)/t14-/m0/s1.
What are the key properties of (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129246764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).