N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide

C30H32N6O2 — CID 166938324

IUPACN-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide
SMILESCCc1ccc(C#N)c(C2CC(NC(=O)c3cnn(C(C)c4cnc(N5C[C@H]6C[C@H]6C5=O)cc4C)c3)C2)c1
InChIInChI=1S/C30H32N6O2/c1-4-19-5-6-20(12-31)25(8-19)21-9-24(10-21)34-29(37)23-13-33-36(16-23)18(3)27-14-32-28(7-17(27)2)35-15-22-11-26(22)30(35)38/h5-8,13-14,16,18,21-22,24,26H,4,9-11,15H2,1-3H3,(H,34,37)/t18?,21?,22-,24?,26-/m1/s1
InChIKeyMQXOFODGCUIPKQ-IGBGOLJOSA-N
MW508.63 g/mol
LogP4.29
Rot. Bonds7

About N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide

N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide (PubChem CID 166938324) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide
PubChem CID166938324
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC NameN-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide
SMILESCCc1ccc(C#N)c(C2CC(NC(=O)c3cnn(C(C)c4cnc(N5C[C@H]6C[C@H]6C5=O)cc4C)c3)C2)c1
InChIInChI=1S/C30H32N6O2/c1-4-19-5-6-20(12-31)25(8-19)21-9-24(10-21)34-29(37)23-13-33-36(16-23)18(3)27-14-32-28(7-17(27)2)35-15-22-11-26(22)30(35)38/h5-8,13-14,16,18,21-22,24,26H,4,9-11,15H2,1-3H3,(H,34,37)/t18?,21?,22-,24?,26-/m1/s1
InChIKeyMQXOFODGCUIPKQ-IGBGOLJOSA-N
XLogP4.29
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide (CID 166938324) is N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide is CCc1ccc(C#N)c(C2CC(NC(=O)c3cnn(C(C)c4cnc(N5C[C@H]6C[C@H]6C5=O)cc4C)c3)C2)c1.
What is the InChIKey of N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is MQXOFODGCUIPKQ-IGBGOLJOSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-4-19-5-6-20(12-31)25(8-19)21-9-24(10-21)34-29(37)23-13-33-36(16-23)18(3)27-14-32-28(7-17(27)2)35-15-22-11-26(22)30(35)38/h5-8,13-14,16,18,21-22,24,26H,4,9-11,15H2,1-3H3,(H,34,37)/t18?,21?,22-,24?,26-/m1/s1.
What are the key properties of N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide?
N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyano-5-ethylphenyl)cyclobutyl]-1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 166938324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).