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

C22H20F2N6O3 — CID 170651476

IUPACN-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
SMILESN#CC1(NC(=O)C(Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)F)CC1
InChIInChI=1S/C22H20F2N6O3/c23-19(24)18-13(10-30(29-18)12-5-6-12)20(31)27-15(21(32)28-22(11-25)7-8-22)9-17-26-14-3-1-2-4-16(14)33-17/h1-4,10,12,15,19H,5-9H2,(H,27,31)(H,28,32)
InChIKeyICWPWPRQQVYSCP-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.81
Rot. Bonds8

About N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide

N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 170651476) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID170651476
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
SMILESN#CC1(NC(=O)C(Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)F)CC1
InChIInChI=1S/C22H20F2N6O3/c23-19(24)18-13(10-30(29-18)12-5-6-12)20(31)27-15(21(32)28-22(11-25)7-8-22)9-17-26-14-3-1-2-4-16(14)33-17/h1-4,10,12,15,19H,5-9H2,(H,27,31)(H,28,32)
InChIKeyICWPWPRQQVYSCP-UHFFFAOYSA-N
XLogP2.81
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide (CID 170651476) is N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide is N#CC1(NC(=O)C(Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)F)CC1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ICWPWPRQQVYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c23-19(24)18-13(10-30(29-18)12-5-6-12)20(31)27-15(21(32)28-22(11-25)7-8-22)9-17-26-14-3-1-2-4-16(14)33-17/h1-4,10,12,15,19H,5-9H2,(H,27,31)(H,28,32).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 170651476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).