2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane

C39H58F3N7O4 — CID 176980737

IUPAC2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane
SMILESCC1CCC(C(NC(=O)c2ccnn2CC2CC2)C(=O)Nc2ccc(C3(C(C=O)NC=O)CC3)cc2F)CC1.CCC.CN1CCN(CC(F)F)CC1
InChIInChI=1S/C29H36FN5O4.C7H14F2N2.C3H8/c1-18-2-6-20(7-3-18)26(34-27(38)24-10-13-32-35(24)15-19-4-5-19)28(39)33-23-9-8-21(14-22(23)30)29(11-12-29)25(16-36)31-17-37;1-10-2-4-11(5-3-10)6-7(8)9;1-3-2/h8-10,13-14,16-20,25-26H,2-7,11-12,15H2,1H3,(H,31,37)(H,33,39)(H,34,38);7H,2-6H2,1H3;3H2,1-2H3
InChIKeyYVIHVJMLRCIFCA-UHFFFAOYSA-N
MW745.93 g/mol
LogP5.26
Rot. Bonds14

About 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane

2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane (PubChem CID 176980737) has the molecular formula C39H58F3N7O4 and a molecular weight of 745.93 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane
PubChem CID176980737
Molecular FormulaC39H58F3N7O4
Molecular Weight745.93 g/mol
Exact Mass745.45
IUPAC Name2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane
SMILESCC1CCC(C(NC(=O)c2ccnn2CC2CC2)C(=O)Nc2ccc(C3(C(C=O)NC=O)CC3)cc2F)CC1.CCC.CN1CCN(CC(F)F)CC1
InChIInChI=1S/C29H36FN5O4.C7H14F2N2.C3H8/c1-18-2-6-20(7-3-18)26(34-27(38)24-10-13-32-35(24)15-19-4-5-19)28(39)33-23-9-8-21(14-22(23)30)29(11-12-29)25(16-36)31-17-37;1-10-2-4-11(5-3-10)6-7(8)9;1-3-2/h8-10,13-14,16-20,25-26H,2-7,11-12,15H2,1H3,(H,31,37)(H,33,39)(H,34,38);7H,2-6H2,1H3;3H2,1-2H3
InChIKeyYVIHVJMLRCIFCA-UHFFFAOYSA-N
XLogP5.26
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.93
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane?
The IUPAC name of 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane (CID 176980737) is 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane is CC1CCC(C(NC(=O)c2ccnn2CC2CC2)C(=O)Nc2ccc(C3(C(C=O)NC=O)CC3)cc2F)CC1.CCC.CN1CCN(CC(F)F)CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane?
The InChIKey is YVIHVJMLRCIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4.C7H14F2N2.C3H8/c1-18-2-6-20(7-3-18)26(34-27(38)24-10-13-32-35(24)15-19-4-5-19)28(39)33-23-9-8-21(14-22(23)30)29(11-12-29)25(16-36)31-17-37;1-10-2-4-11(5-3-10)6-7(8)9;1-3-2/h8-10,13-14,16-20,25-26H,2-7,11-12,15H2,1H3,(H,31,37)(H,33,39)(H,34,38);7H,2-6H2,1H3;3H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane?
2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane has a molecular weight of 745.93 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane is sourced from PubChem (CID 176980737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).