N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide

C39H51F2N7O4S — CID 154677280

IUPACN-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(SNC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H51F2N7O4S/c1-4-34(49)44-32(36(51)47-23-21-46(22-24-47)27-30-9-7-6-8-10-30)25-28-11-13-29(14-12-28)26-42-37(52)38(3,31-15-18-39(40,41)19-16-31)53-45-35(50)33-17-20-43-48(33)5-2/h6-14,17,20,31-32H,4-5,15-16,18-19,21-27H2,1-3H3,(H,42,52)(H,44,49)(H,45,50)/t32-,38-/m1/s1
InChIKeyUNNFXORQJLPZDA-FOEBFOTMSA-N
MW751.95 g/mol
LogP4.96
Rot. Bonds15

About N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide

N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide (PubChem CID 154677280) has the molecular formula C39H51F2N7O4S and a molecular weight of 751.95 g/mol. Its IUPAC name is N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide
PubChem CID154677280
Molecular FormulaC39H51F2N7O4S
Molecular Weight751.95 g/mol
Exact Mass751.37
IUPAC NameN-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(SNC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H51F2N7O4S/c1-4-34(49)44-32(36(51)47-23-21-46(22-24-47)27-30-9-7-6-8-10-30)25-28-11-13-29(14-12-28)26-42-37(52)38(3,31-15-18-39(40,41)19-16-31)53-45-35(50)33-17-20-43-48(33)5-2/h6-14,17,20,31-32H,4-5,15-16,18-19,21-27H2,1-3H3,(H,42,52)(H,44,49)(H,45,50)/t32-,38-/m1/s1
InChIKeyUNNFXORQJLPZDA-FOEBFOTMSA-N
XLogP4.96
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.95
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide (CID 154677280) is N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(SNC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide?
The InChIKey is UNNFXORQJLPZDA-FOEBFOTMSA-N. The full InChI is InChI=1S/C39H51F2N7O4S/c1-4-34(49)44-32(36(51)47-23-21-46(22-24-47)27-30-9-7-6-8-10-30)25-28-11-13-29(14-12-28)26-42-37(52)38(3,31-15-18-39(40,41)19-16-31)53-45-35(50)33-17-20-43-48(33)5-2/h6-14,17,20,31-32H,4-5,15-16,18-19,21-27H2,1-3H3,(H,42,52)(H,44,49)(H,45,50)/t32-,38-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide?
N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide has a molecular weight of 751.95 g/mol, XLogP of 4.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154677280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).