N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide

C21H22FN5O2 — CID 67030303

IUPACN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c[nH]c(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc2ccc(N)nc2)c1
InChIInChI=1S/C21H22FN5O2/c1-13-8-17(24-10-13)21(29)27-18(9-14-2-5-16(22)6-3-14)20(28)26-12-15-4-7-19(23)25-11-15/h2-8,10-11,18,24H,9,12H2,1H3,(H2,23,25)(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyZVPSFVRLEVQSEJ-SFHVURJKSA-N
MW395.44 g/mol
LogP2.10
Rot. Bonds7

About N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide (PubChem CID 67030303) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
PubChem CID67030303
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c[nH]c(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc2ccc(N)nc2)c1
InChIInChI=1S/C21H22FN5O2/c1-13-8-17(24-10-13)21(29)27-18(9-14-2-5-16(22)6-3-14)20(28)26-12-15-4-7-19(23)25-11-15/h2-8,10-11,18,24H,9,12H2,1H3,(H2,23,25)(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyZVPSFVRLEVQSEJ-SFHVURJKSA-N
XLogP2.10
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 67205627
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[3-(1H-imidazol-2-yl)propanoylamino]propanamide
CID 67207549
(2S)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 68530004
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 91352252
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 67030208
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide (CID 67030303) is N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide is Cc1c[nH]c(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc2ccc(N)nc2)c1.
What is the InChIKey of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZVPSFVRLEVQSEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-8-17(24-10-13)21(29)27-18(9-14-2-5-16(22)6-3-14)20(28)26-12-15-4-7-19(23)25-11-15/h2-8,10-11,18,24H,9,12H2,1H3,(H2,23,25)(H,26,28)(H,27,29)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide?
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67030303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).