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

C33H39N7O4 — CID 170795496

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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-methoxyethyl)-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 170795496) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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 Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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: 170795496
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
• SMILES: COCCN1CC=C(c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)CC1
• InChI: InChI=1S/C33H39N7O4/c1-32(9-10-32)28-19-26(40(38-28)23-4-5-23)31(42)36-25(30(41)37-33(20-34)11-12-33)18-29-35-24-6-3-22(17-27(24)44-29)21-7-13-39(14-8-21)15-16-43-2/h3,6-7,17,19,23,25H,4-5,8-16,18H2,1-2H3,(H,36,42)(H,37,41)/t25-/m0/s1
• InChIKey: ZVVJGKNOJJOQHP-VWLOTQADSA-N
• XLogP: 3.66
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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-methoxyethyl)-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 170795496) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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 COCCN1CC=C(c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)CC1.

What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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 ZVVJGKNOJJOQHP-VWLOTQADSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-32(9-10-32)28-19-26(40(38-28)23-4-5-23)31(42)36-25(30(41)37-33(20-34)11-12-33)18-29-35-24-6-3-22(17-27(24)44-29)21-7-13-39(14-8-21)15-16-43-2/h3,6-7,17,19,23,25H,4-5,8-16,18H2,1-2H3,(H,36,42)(H,37,41)/t25-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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-methoxyethyl)-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 597.72 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2-methoxyethyl)-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 170795496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).