(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

C21H21ClF2N4O3 — CID 162379466

IUPAC(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
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1F)NC(O)c1cc2cc(Cl)cnc2[nH]1)C1COC1
InChIInChI=1S/C21H21ClF2N4O3/c1-28(15-9-31-10-15)21(30)18(5-11-2-3-14(23)7-16(11)24)27-20(29)17-6-12-4-13(22)8-25-19(12)26-17/h2-4,6-8,15,18,20,27,29H,5,9-10H2,1H3,(H,25,26)/t18-,20?/m0/s1
InChIKeyGDHMGJAJHLPHAZ-LROBGIAVSA-N
MW450.87 g/mol
LogP2.54
Rot. Bonds7

About (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

(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 (PubChem CID 162379466) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162379466
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name(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
SMILESCN(C(=O)[C@H](Cc1ccc(F)cc1F)NC(O)c1cc2cc(Cl)cnc2[nH]1)C1COC1
InChIInChI=1S/C21H21ClF2N4O3/c1-28(15-9-31-10-15)21(30)18(5-11-2-3-14(23)7-16(11)24)27-20(29)17-6-12-4-13(22)8-25-19(12)26-17/h2-4,6-8,15,18,20,27,29H,5,9-10H2,1H3,(H,25,26)/t18-,20?/m0/s1
InChIKeyGDHMGJAJHLPHAZ-LROBGIAVSA-N
XLogP2.54
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-[(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-[(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-[(2S)-3-(4-fluorophenyl)-1-[methyl(oxan-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753713
1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 155800879
1-(3,5-dichloro-2-pyridinyl)-2-(2,4-difluorophenyl)ethanol
CID 79780281
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-[3-(4-chloro-2-cyanophenyl)-1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 162379467
3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea
CID 59505018
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
1-(5-chloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347317

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@H](Cc1ccc(F)cc1F)NC(O)c1cc2cc(Cl)cnc2[nH]1)C1COC1.
What is the InChIKey of (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?
The InChIKey is GDHMGJAJHLPHAZ-LROBGIAVSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-28(15-9-31-10-15)21(30)18(5-11-2-3-14(23)7-16(11)24)27-20(29)17-6-12-4-13(22)8-25-19(12)26-17/h2-4,6-8,15,18,20,27,29H,5,9-10H2,1H3,(H,25,26)/t18-,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.87 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162379466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).