N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C31H40N8O4 — CID 168764338

IUPACN-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(c1ncnn1C)C1CC1
InChIInChI=1S/C31H40N8O4/c1-30(11-5-12-30)17-32-29(42)31(13-15-43-18-31)21-6-4-7-22(16-21)36-28(41)25(37-27(40)23-10-14-34-38(23)2)24(20-8-9-20)26-33-19-35-39(26)3/h4,6-7,10,14,16,19-20,24-25H,5,8-9,11-13,15,17-18H2,1-3H3,(H,32,42)(H,36,41)(H,37,40)/t24?,25-,31?/m0/s1
InChIKeyCUPLERZCHZAFIF-VLZHVJMGSA-N
MW588.71 g/mol
LogP2.44
Rot. Bonds11

About N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 168764338) has the molecular formula C31H40N8O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID168764338
Molecular FormulaC31H40N8O4
Molecular Weight588.71 g/mol
Exact Mass588.32
IUPAC NameN-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(c1ncnn1C)C1CC1
InChIInChI=1S/C31H40N8O4/c1-30(11-5-12-30)17-32-29(42)31(13-15-43-18-31)21-6-4-7-22(16-21)36-28(41)25(37-27(40)23-10-14-34-38(23)2)24(20-8-9-20)26-33-19-35-39(26)3/h4,6-7,10,14,16,19-20,24-25H,5,8-9,11-13,15,17-18H2,1-3H3,(H,32,42)(H,36,41)(H,37,40)/t24?,25-,31?/m0/s1
InChIKeyCUPLERZCHZAFIF-VLZHVJMGSA-N
XLogP2.44
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 168764338) is N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(c1ncnn1C)C1CC1.
What is the InChIKey of N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is CUPLERZCHZAFIF-VLZHVJMGSA-N. The full InChI is InChI=1S/C31H40N8O4/c1-30(11-5-12-30)17-32-29(42)31(13-15-43-18-31)21-6-4-7-22(16-21)36-28(41)25(37-27(40)23-10-14-34-38(23)2)24(20-8-9-20)26-33-19-35-39(26)3/h4,6-7,10,14,16,19-20,24-25H,5,8-9,11-13,15,17-18H2,1-3H3,(H,32,42)(H,36,41)(H,37,40)/t24?,25-,31?/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 168764338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).