(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide

C27H30F2N6O3 — CID 158057470

IUPAC(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccc(F)cc1F
InChIInChI=1S/C27H30F2N6O3/c1-5-17(20-7-6-18(28)12-22(20)29)11-24(36)35-25(27(38)34(4)19-13-31-33(3)14-19)21(26(35)37)9-16-8-15(2)32-23(30)10-16/h6-8,10,12-14,17,21,25H,5,9,11H2,1-4H3,(H2,30,32)/t17-,21+,25-/m0/s1
InChIKeyFKFQQEMRXOQXKM-QBFCQJJASA-N
MW524.57 g/mol
LogP3.13
Rot. Bonds8

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide (PubChem CID 158057470) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide
PubChem CID158057470
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccc(F)cc1F
InChIInChI=1S/C27H30F2N6O3/c1-5-17(20-7-6-18(28)12-22(20)29)11-24(36)35-25(27(38)34(4)19-13-31-33(3)14-19)21(26(35)37)9-16-8-15(2)32-23(30)10-16/h6-8,10,12-14,17,21,25H,5,9,11H2,1-4H3,(H2,30,32)/t17-,21+,25-/m0/s1
InChIKeyFKFQQEMRXOQXKM-QBFCQJJASA-N
XLogP3.13
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide (CID 158057470) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccc(F)cc1F.
What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide?
The InChIKey is FKFQQEMRXOQXKM-QBFCQJJASA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-5-17(20-7-6-18(28)12-22(20)29)11-24(36)35-25(27(38)34(4)19-13-31-33(3)14-19)21(26(35)37)9-16-8-15(2)32-23(30)10-16/h6-8,10,12-14,17,21,25H,5,9,11H2,1-4H3,(H2,30,32)/t17-,21+,25-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2,4-difluorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 158057470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).