N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C37H46F2N8O4 — CID 155024623

IUPACN-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(CC(NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C37H46F2N8O4/c1-45-31(15-18-40-45)33(48)44-32(27-13-16-37(38,39)17-14-27)34(49)41-28-9-7-25(8-10-28)23-30(43-36(51)42-29-11-12-29)35(50)47-21-19-46(20-22-47)24-26-5-3-2-4-6-26/h2-10,15,18,27,29-30,32H,11-14,16-17,19-24H2,1H3,(H,41,49)(H,44,48)(H2,42,43,51)/t30?,32-/m0/s1
InChIKeyASEIRFMSOVOOLP-AUPVMFHISA-N
MW704.82 g/mol
LogP3.70
Rot. Bonds12

About N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155024623) has the molecular formula C37H46F2N8O4 and a molecular weight of 704.82 g/mol. Its IUPAC name is N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID155024623
Molecular FormulaC37H46F2N8O4
Molecular Weight704.82 g/mol
Exact Mass704.36
IUPAC NameN-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(CC(NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C37H46F2N8O4/c1-45-31(15-18-40-45)33(48)44-32(27-13-16-37(38,39)17-14-27)34(49)41-28-9-7-25(8-10-28)23-30(43-36(51)42-29-11-12-29)35(50)47-21-19-46(20-22-47)24-26-5-3-2-4-6-26/h2-10,15,18,27,29-30,32H,11-14,16-17,19-24H2,1H3,(H,41,49)(H,44,48)(H2,42,43,51)/t30?,32-/m0/s1
InChIKeyASEIRFMSOVOOLP-AUPVMFHISA-N
XLogP3.70
TPSA140.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.82
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 154677596
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024611
N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024947
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024826
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024955
N-[(1S)-4-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-1-(4,4-difluorocyclohexyl)-2-oxobutyl]-2-ethylpyrazole-3-carboxamide
CID 158767068
N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618493
N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 154618510
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
(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
(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024808

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155024623) is N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(CC(NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ASEIRFMSOVOOLP-AUPVMFHISA-N. The full InChI is InChI=1S/C37H46F2N8O4/c1-45-31(15-18-40-45)33(48)44-32(27-13-16-37(38,39)17-14-27)34(49)41-28-9-7-25(8-10-28)23-30(43-36(51)42-29-11-12-29)35(50)47-21-19-46(20-22-47)24-26-5-3-2-4-6-26/h2-10,15,18,27,29-30,32H,11-14,16-17,19-24H2,1H3,(H,41,49)(H,44,48)(H2,42,43,51)/t30?,32-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 704.82 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155024623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).