N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide

C27H31F2N5O4 — CID 146606752

IUPACN-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(F)(F)COc1cccc(CC[C@H]2Cc3nn(CCC4CC4)c(CNC(=O)c4cocn4)c3C(=O)N2)c1
InChIInChI=1S/C27H31F2N5O4/c1-27(28,29)15-38-20-4-2-3-18(11-20)7-8-19-12-21-24(26(36)32-19)23(34(33-21)10-9-17-5-6-17)13-30-25(35)22-14-37-16-31-22/h2-4,11,14,16-17,19H,5-10,12-13,15H2,1H3,(H,30,35)(H,32,36)/t19-/m0/s1
InChIKeyYJJHZIKNAJVQSG-IBGZPJMESA-N
MW527.57 g/mol
LogP3.92
Rot. Bonds12

About N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide

N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 146606752) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID146606752
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC NameN-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(F)(F)COc1cccc(CC[C@H]2Cc3nn(CCC4CC4)c(CNC(=O)c4cocn4)c3C(=O)N2)c1
InChIInChI=1S/C27H31F2N5O4/c1-27(28,29)15-38-20-4-2-3-18(11-20)7-8-19-12-21-24(26(36)32-19)23(34(33-21)10-9-17-5-6-17)13-30-25(35)22-14-37-16-31-22/h2-4,11,14,16-17,19H,5-10,12-13,15H2,1H3,(H,30,35)(H,32,36)/t19-/m0/s1
InChIKeyYJJHZIKNAJVQSG-IBGZPJMESA-N
XLogP3.92
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide (CID 146606752) is N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide is CC(F)(F)COc1cccc(CC[C@H]2Cc3nn(CCC4CC4)c(CNC(=O)c4cocn4)c3C(=O)N2)c1.
What is the InChIKey of N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YJJHZIKNAJVQSG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-27(28,29)15-38-20-4-2-3-18(11-20)7-8-19-12-21-24(26(36)32-19)23(34(33-21)10-9-17-5-6-17)13-30-25(35)22-14-37-16-31-22/h2-4,11,14,16-17,19H,5-10,12-13,15H2,1H3,(H,30,35)(H,32,36)/t19-/m0/s1.
What are the key properties of N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide?
N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-2-(2-cyclopropylethyl)-6-[2-[3-(2,2-difluoropropoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 146606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).