N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

C31H29F2N7O3 — CID 170452505

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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(-c5ccnc(C(F)F)c5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1
InChIInChI=1S/C31H29F2N7O3/c1-30(7-8-30)25-15-23(40(39-25)19-3-4-19)29(42)37-22(28(41)38-31(16-34)9-10-31)14-26-36-20-5-2-17(13-24(20)43-26)18-6-11-35-21(12-18)27(32)33/h2,5-6,11-13,15,19,22,27H,3-4,7-10,14H2,1H3,(H,37,42)(H,38,41)/t22-/m0/s1
InChIKeyHFFRGGRSRCNTTF-QFIPXVFZSA-N
MW585.62 g/mol
LogP4.92
Rot. Bonds10

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (PubChem CID 170452505) has the molecular formula C31H29F2N7O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
PubChem CID170452505
Molecular FormulaC31H29F2N7O3
Molecular Weight585.62 g/mol
Exact Mass585.23
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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(-c5ccnc(C(F)F)c5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1
InChIInChI=1S/C31H29F2N7O3/c1-30(7-8-30)25-15-23(40(39-25)19-3-4-19)29(42)37-22(28(41)38-31(16-34)9-10-31)14-26-36-20-5-2-17(13-24(20)43-26)18-6-11-35-21(12-18)27(32)33/h2,5-6,11-13,15,19,22,27H,3-4,7-10,14H2,1H3,(H,37,42)(H,38,41)/t22-/m0/s1
InChIKeyHFFRGGRSRCNTTF-QFIPXVFZSA-N
XLogP4.92
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (CID 170452505) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-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(-c5ccnc(C(F)F)c5)cc4o3)C(=O)NC3(C#N)CC3)n(C3CC3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The InChIKey is HFFRGGRSRCNTTF-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29F2N7O3/c1-30(7-8-30)25-15-23(40(39-25)19-3-4-19)29(42)37-22(28(41)38-31(16-34)9-10-31)14-26-36-20-5-2-17(13-24(20)43-26)18-6-11-35-21(12-18)27(32)33/h2,5-6,11-13,15,19,22,27H,3-4,7-10,14H2,1H3,(H,37,42)(H,38,41)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-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-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 4.92, 10 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-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 170452505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).