N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

C27H23FN6O4 — CID 71101840

IUPACN-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)NC[C@H](C)N)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C27H23FN6O4/c1-15(30)14-31-26(35)17-5-3-4-16(10-17)20-12-22(19-7-6-18(28)11-24(19)37-2)33-25(21(20)13-29)34-27(36)23-8-9-32-38-23/h3-12,15H,14,30H2,1-2H3,(H,31,35)(H,33,34,36)/t15-/m0/s1
InChIKeyWJOODNWNWIFHJN-HNNXBMFYSA-N
MW514.52 g/mol
LogP3.75
Rot. Bonds8

About N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (PubChem CID 71101840) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
PubChem CID71101840
Molecular FormulaC27H23FN6O4
Molecular Weight514.52 g/mol
Exact Mass514.18
IUPAC NameN-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(-c2cccc(C(=O)NC[C@H](C)N)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C27H23FN6O4/c1-15(30)14-31-26(35)17-5-3-4-16(10-17)20-12-22(19-7-6-18(28)11-24(19)37-2)33-25(21(20)13-29)34-27(36)23-8-9-32-38-23/h3-12,15H,14,30H2,1-2H3,(H,31,35)(H,33,34,36)/t15-/m0/s1
InChIKeyWJOODNWNWIFHJN-HNNXBMFYSA-N
XLogP3.75
TPSA156.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (CID 71101840) is N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is COc1cc(F)ccc1-c1cc(-c2cccc(C(=O)NC[C@H](C)N)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The InChIKey is WJOODNWNWIFHJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-15(30)14-31-26(35)17-5-3-4-16(10-17)20-12-22(19-7-6-18(28)11-24(19)37-2)33-25(21(20)13-29)34-27(36)23-8-9-32-38-23/h3-12,15H,14,30H2,1-2H3,(H,31,35)(H,33,34,36)/t15-/m0/s1.
What are the key properties of N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[(2S)-2-aminopropyl]carbamoyl]phenyl]-3-cyano-6-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 71101840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).