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

C22H21ClF2N4O3 — CID 162379554

IUPAC5-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
SMILESCOC1(C)CN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)C1
InChIInChI=1S/C22H21ClF2N4O3/c1-22(32-2)10-29(11-22)21(31)18(6-12-3-4-15(24)8-16(12)25)28-20(30)17-7-13-5-14(23)9-26-19(13)27-17/h3-5,7-9,18H,6,10-11H2,1-2H3,(H,26,27)(H,28,30)/t18-/m0/s1
InChIKeyVFDCBLNKWWCSDZ-SFHVURJKSA-N
MW462.88 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 162379554) 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-(3-methoxy-3-methylazetidin-1-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-(3-methoxy-3-methylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID162379554
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name5-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
SMILESCOC1(C)CN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)C1
InChIInChI=1S/C22H21ClF2N4O3/c1-22(32-2)10-29(11-22)21(31)18(6-12-3-4-15(24)8-16(12)25)28-20(30)17-7-13-5-14(23)9-26-19(13)27-17/h3-5,7-9,18H,6,10-11H2,1-2H3,(H,26,27)(H,28,30)/t18-/m0/s1
InChIKeyVFDCBLNKWWCSDZ-SFHVURJKSA-N
XLogP3.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-(3-methoxy-3-methylazetidin-1-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-(1,4-oxazepan-4-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379582
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-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
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
(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
[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
ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 59753750
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(C)CN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is VFDCBLNKWWCSDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-22(32-2)10-29(11-22)21(31)18(6-12-3-4-15(24)8-16(12)25)28-20(30)17-7-13-5-14(23)9-26-19(13)27-17/h3-5,7-9,18H,6,10-11H2,1-2H3,(H,26,27)(H,28,30)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.88 g/mol, XLogP of 3.08, 6 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-(3-methoxy-3-methylazetidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162379554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).