5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H21ClF2N4O3 — CID 162379582

IUPAC5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)N1CCCOCC1)c1cc2cc(Cl)cnc2[nH]1
InChIInChI=1S/C22H21ClF2N4O3/c23-15-8-14-10-18(27-20(14)26-12-15)21(30)28-19(9-13-2-3-16(24)11-17(13)25)22(31)29-4-1-6-32-7-5-29/h2-3,8,10-12,19H,1,4-7,9H2,(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyPXMIWYPPJZQVOK-IBGZPJMESA-N
MW462.88 g/mol
LogP3.08
Rot. Bonds5

About 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 162379582) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID162379582
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)N1CCCOCC1)c1cc2cc(Cl)cnc2[nH]1
InChIInChI=1S/C22H21ClF2N4O3/c23-15-8-14-10-18(27-20(14)26-12-15)21(30)28-19(9-13-2-3-16(24)11-17(13)25)22(31)29-4-1-6-32-7-5-29/h2-3,8,10-12,19H,1,4-7,9H2,(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyPXMIWYPPJZQVOK-IBGZPJMESA-N
XLogP3.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379481
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(3-methoxy-3-methylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379554
5-chloro-N-[3-(2,3-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;ethane
CID 162379544
5-fluoro-N-[(2S)-3-(4-fluorophenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 57312076
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 168922733
5-chloro-N-[3-(4-chloro-2-cyanophenyl)-1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379467
(2S)-2-[[(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-hydroxymethyl]amino]-3-(2,4-difluorophenyl)-N-methyl-N-(oxetan-3-yl)propanamide
CID 162379466
5-chloro-N-[3-(5-chloro-2-pyridinyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 168922734
[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate
CID 59753732
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen
CID 158230154
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753529
5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753643

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 162379582) is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)N1CCCOCC1)c1cc2cc(Cl)cnc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is PXMIWYPPJZQVOK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c23-15-8-14-10-18(27-20(14)26-12-15)21(30)28-19(9-13-2-3-16(24)11-17(13)25)22(31)29-4-1-6-32-7-5-29/h2-3,8,10-12,19H,1,4-7,9H2,(H,26,27)(H,28,30)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162379582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).