N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide

C24H27F2N5O2 — CID 67192846

IUPACN-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C24H27F2N5O2/c1-31-9-3-2-4-21(31)24(33)30-20(12-15-5-6-18(25)19(26)11-15)23(32)29-14-16-10-17-7-8-27-22(17)28-13-16/h5-8,10-11,13,20-21H,2-4,9,12,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t20-,21?/m0/s1
InChIKeyMFIXAZROCKSBSC-BGERDNNASA-N
MW455.51 g/mol
LogP2.67
Rot. Bonds7

About N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 67192846) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID67192846
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC NameN-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C24H27F2N5O2/c1-31-9-3-2-4-21(31)24(33)30-20(12-15-5-6-18(25)19(26)11-15)23(32)29-14-16-10-17-7-8-27-22(17)28-13-16/h5-8,10-11,13,20-21H,2-4,9,12,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t20-,21?/m0/s1
InChIKeyMFIXAZROCKSBSC-BGERDNNASA-N
XLogP2.67
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 75964306
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 67029622
(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195003
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67194160
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67196825
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67192790
2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67195990
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195706
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide (CID 67192846) is N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide is CN1CCCCC1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc2[nH]ccc2c1.
What is the InChIKey of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is MFIXAZROCKSBSC-BGERDNNASA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-31-9-3-2-4-21(31)24(33)30-20(12-15-5-6-18(25)19(26)11-15)23(32)29-14-16-10-17-7-8-27-22(17)28-13-16/h5-8,10-11,13,20-21H,2-4,9,12,14H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t20-,21?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 67192846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).