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

C35H47F2N5O4 — CID 163601074

IUPACN-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-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(C1CCC(F)(F)CC1)C1(C)CC1
InChIInChI=1S/C35H47F2N5O4/c1-32(11-5-12-32)21-38-31(45)34(17-19-46-22-34)24-6-4-7-25(20-24)40-30(44)28(41-29(43)26-10-18-39-42(26)3)27(33(2)15-16-33)23-8-13-35(36,37)14-9-23/h4,6-7,10,18,20,23,27-28H,5,8-9,11-17,19,21-22H2,1-3H3,(H,38,45)(H,40,44)(H,41,43)/t27?,28-,34?/m0/s1
InChIKeyGXRKKNGNLCAKOF-VUDZUORTSA-N
MW639.79 g/mol
LogP5.36
Rot. Bonds11

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

N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 163601074) has the molecular formula C35H47F2N5O4 and a molecular weight of 639.79 g/mol. Its IUPAC name is N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID163601074
Molecular FormulaC35H47F2N5O4
Molecular Weight639.79 g/mol
Exact Mass639.36
IUPAC NameN-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-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(C1CCC(F)(F)CC1)C1(C)CC1
InChIInChI=1S/C35H47F2N5O4/c1-32(11-5-12-32)21-38-31(45)34(17-19-46-22-34)24-6-4-7-25(20-24)40-30(44)28(41-29(43)26-10-18-39-42(26)3)27(33(2)15-16-33)23-8-13-35(36,37)14-9-23/h4,6-7,10,18,20,23,27-28H,5,8-9,11-17,19,21-22H2,1-3H3,(H,38,45)(H,40,44)(H,41,43)/t27?,28-,34?/m0/s1
InChIKeyGXRKKNGNLCAKOF-VUDZUORTSA-N
XLogP5.36
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

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
methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 168764369
N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide
CID 163828537
N-[(2S)-1-cyclobutyl-3-[4-[2-[(1-methylcyclobutyl)methylamino]-1-morpholin-4-yl-2-oxoethyl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764320
N-[(2S)-1-cyclobutyl-1-(1-methylcyclopropyl)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764463
N-[(2S)-1,1-dicyclopropyl-3-[[6-(5-oxa-8-azaspiro[3.5]nonan-8-yl)-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764451
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154618444
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345
2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610
N-[(4,4-dimethylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 166874447
N-[3-(hydroxymethyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 54898037

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 163601074) is N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-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(C1CCC(F)(F)CC1)C1(C)CC1.
What is the InChIKey of N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GXRKKNGNLCAKOF-VUDZUORTSA-N. The full InChI is InChI=1S/C35H47F2N5O4/c1-32(11-5-12-32)21-38-31(45)34(17-19-46-22-34)24-6-4-7-25(20-24)40-30(44)28(41-29(43)26-10-18-39-42(26)3)27(33(2)15-16-33)23-8-13-35(36,37)14-9-23/h4,6-7,10,18,20,23,27-28H,5,8-9,11-17,19,21-22H2,1-3H3,(H,38,45)(H,40,44)(H,41,43)/t27?,28-,34?/m0/s1.
What are the key properties of N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 639.79 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163601074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).