N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

C32H35F2N7O3 — CID 170452500

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCC1(c2cc(C(=O)N[C@@H](Cc3nc4ccc(C5=CCN(CC(F)F)CC5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1
InChIInChI=1S/C32H35F2N7O3/c1-31(8-9-31)26-16-24(41(39-26)21-3-4-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-5-2-20(14-25(22)44-28)19-6-12-40(13-7-19)17-27(33)34/h2,5-6,14,16,21,23,27H,3-4,7-13,15,17H2,1H3,(H,37,43)(H,38,42)/t23-/m0/s1
InChIKeySQRKCUPJESGSRO-QHCPKHFHSA-N
MW603.67 g/mol
LogP4.28
Rot. Bonds11

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (PubChem CID 170452500) has the molecular formula C32H35F2N7O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
PubChem CID170452500
Molecular FormulaC32H35F2N7O3
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCC1(c2cc(C(=O)N[C@@H](Cc3nc4ccc(C5=CCN(CC(F)F)CC5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1
InChIInChI=1S/C32H35F2N7O3/c1-31(8-9-31)26-16-24(41(39-26)21-3-4-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-5-2-20(14-25(22)44-28)19-6-12-40(13-7-19)17-27(33)34/h2,5-6,14,16,21,23,27H,3-4,7-13,15,17H2,1H3,(H,37,43)(H,38,42)/t23-/m0/s1
InChIKeySQRKCUPJESGSRO-QHCPKHFHSA-N
XLogP4.28
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (CID 170452500) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is CC1(c2cc(C(=O)N[C@@H](Cc3nc4ccc(C5=CCN(CC(F)F)CC5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The InChIKey is SQRKCUPJESGSRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35F2N7O3/c1-31(8-9-31)26-16-24(41(39-26)21-3-4-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-5-2-20(14-25(22)44-28)19-6-12-40(13-7-19)17-27(33)34/h2,5-6,14,16,21,23,27H,3-4,7-13,15,17H2,1H3,(H,37,43)(H,38,42)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 170452500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).