N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C32H39F3N6O4 — CID 176733411

IUPACN-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC(C(C1CC1)N1C[C@@H](C(F)(F)F)NC1=O)C2)C(C1CC1)C1CC1
InChIInChI=1S/C32H39F3N6O4/c1-16(2)41-22(11-12-36-41)29(42)39-27(26(17-3-4-17)18-5-6-18)30(43)37-21-10-9-20-13-24(45-23(20)14-21)28(19-7-8-19)40-15-25(32(33,34)35)38-31(40)44/h9-12,14,16-19,24-28H,3-8,13,15H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)/t24?,25-,27-,28?/m0/s1
InChIKeyRUPHPAMMTZZODD-LOOBLDTLSA-N
MW628.70 g/mol
LogP4.68
Rot. Bonds11

About N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 176733411) has the molecular formula C32H39F3N6O4 and a molecular weight of 628.70 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID176733411
Molecular FormulaC32H39F3N6O4
Molecular Weight628.70 g/mol
Exact Mass628.30
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC(C(C1CC1)N1C[C@@H](C(F)(F)F)NC1=O)C2)C(C1CC1)C1CC1
InChIInChI=1S/C32H39F3N6O4/c1-16(2)41-22(11-12-36-41)29(42)39-27(26(17-3-4-17)18-5-6-18)30(43)37-21-10-9-20-13-24(45-23(20)14-21)28(19-7-8-19)40-15-25(32(33,34)35)38-31(40)44/h9-12,14,16-19,24-28H,3-8,13,15H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)/t24?,25-,27-,28?/m0/s1
InChIKeyRUPHPAMMTZZODD-LOOBLDTLSA-N
XLogP4.68
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 176733411) is N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)OC(C(C1CC1)N1C[C@@H](C(F)(F)F)NC1=O)C2)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is RUPHPAMMTZZODD-LOOBLDTLSA-N. The full InChI is InChI=1S/C32H39F3N6O4/c1-16(2)41-22(11-12-36-41)29(42)39-27(26(17-3-4-17)18-5-6-18)30(43)37-21-10-9-20-13-24(45-23(20)14-21)28(19-7-8-19)40-15-25(32(33,34)35)38-31(40)44/h9-12,14,16-19,24-28H,3-8,13,15H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)/t24?,25-,27-,28?/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[[2-[cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 176733411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).