3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide

C32H37F2N7O3 — CID 170452492

IUPAC3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(C4=CCN(CC(F)F)CC4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
InChIInChI=1S/C32H37F2N7O3/c1-31(2,3)26-16-24(41(39-26)21-5-6-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-7-4-20(14-25(22)44-28)19-8-12-40(13-9-19)17-27(33)34/h4,7-8,14,16,21,23,27H,5-6,9-13,15,17H2,1-3H3,(H,37,43)(H,38,42)/t23-/m0/s1
InChIKeyXSRPZLNERVSPMZ-QHCPKHFHSA-N
MW605.69 g/mol
LogP4.52
Rot. Bonds10

About 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide

3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide (PubChem CID 170452492) has the molecular formula C32H37F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide
PubChem CID170452492
Molecular FormulaC32H37F2N7O3
Molecular Weight605.69 g/mol
Exact Mass605.29
IUPAC Name3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(C4=CCN(CC(F)F)CC4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
InChIInChI=1S/C32H37F2N7O3/c1-31(2,3)26-16-24(41(39-26)21-5-6-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-7-4-20(14-25(22)44-28)19-8-12-40(13-9-19)17-27(33)34/h4,7-8,14,16,21,23,27H,5-6,9-13,15,17H2,1-3H3,(H,37,43)(H,38,42)/t23-/m0/s1
InChIKeyXSRPZLNERVSPMZ-QHCPKHFHSA-N
XLogP4.52
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide (CID 170452492) is 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(C4=CCN(CC(F)F)CC4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1.
What is the InChIKey of 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide?
The InChIKey is XSRPZLNERVSPMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37F2N7O3/c1-31(2,3)26-16-24(41(39-26)21-5-6-21)30(43)37-23(29(42)38-32(18-35)10-11-32)15-28-36-22-7-4-20(14-25(22)44-28)19-8-12-40(13-9-19)17-27(33)34/h4,7-8,14,16,21,23,27H,5-6,9-13,15,17H2,1-3H3,(H,37,43)(H,38,42)/t23-/m0/s1.
What are the key properties of 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide?
3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-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-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).