N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C38H40N8O3 — CID 155690717

IUPACN-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H](c2cccc(-c3cncc(N4C[C@@H]5C[C@H]4CO5)c3)c2)C2CC2)cc1
InChIInChI=1S/C38H40N8O3/c1-23-18-41-45(3)36(23)25-9-11-29(12-10-25)42-38(48)35(43-37(47)33-13-14-40-44(33)2)34(24-7-8-24)27-6-4-5-26(15-27)28-16-30(20-39-19-28)46-21-32-17-31(46)22-49-32/h4-6,9-16,18-20,24,31-32,34-35H,7-8,17,21-22H2,1-3H3,(H,42,48)(H,43,47)/t31-,32-,34+,35-/m0/s1
InChIKeyFYYTYHCANSXUIR-VPIGGYNKSA-N
MW656.79 g/mol
LogP5.10
Rot. Bonds10

About N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690717) has the molecular formula C38H40N8O3 and a molecular weight of 656.79 g/mol. Its IUPAC name is N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID155690717
Molecular FormulaC38H40N8O3
Molecular Weight656.79 g/mol
Exact Mass656.32
IUPAC NameN-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H](c2cccc(-c3cncc(N4C[C@@H]5C[C@H]4CO5)c3)c2)C2CC2)cc1
InChIInChI=1S/C38H40N8O3/c1-23-18-41-45(3)36(23)25-9-11-29(12-10-25)42-38(48)35(43-37(47)33-13-14-40-44(33)2)34(24-7-8-24)27-6-4-5-26(15-27)28-16-30(20-39-19-28)46-21-32-17-31(46)22-49-32/h4-6,9-16,18-20,24,31-32,34-35H,7-8,17,21-22H2,1-3H3,(H,42,48)(H,43,47)/t31-,32-,34+,35-/m0/s1
InChIKeyFYYTYHCANSXUIR-VPIGGYNKSA-N
XLogP5.10
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155690717) is N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H](c2cccc(-c3cncc(N4C[C@@H]5C[C@H]4CO5)c3)c2)C2CC2)cc1.
What is the InChIKey of N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FYYTYHCANSXUIR-VPIGGYNKSA-N. The full InChI is InChI=1S/C38H40N8O3/c1-23-18-41-45(3)36(23)25-9-11-29(12-10-25)42-38(48)35(43-37(47)33-13-14-40-44(33)2)34(24-7-8-24)27-6-4-5-26(15-27)28-16-30(20-39-19-28)46-21-32-17-31(46)22-49-32/h4-6,9-16,18-20,24,31-32,34-35H,7-8,17,21-22H2,1-3H3,(H,42,48)(H,43,47)/t31-,32-,34+,35-/m0/s1.
What are the key properties of N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 656.79 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-cyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-[3-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]phenyl]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).