N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide

C32H40F3N7O3 — CID 178058133

IUPACN-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide
SMILESC=C1N=CC=CN1/C(=C\CCC)CC(NC(=O)C1CC1)C(=O)NC(C)(C)Cn1nc(C(F)(F)CF)cc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C32H40F3N7O3/c1-6-7-9-24(41-15-8-14-36-21(41)2)16-25(37-29(44)22-10-11-22)30(45)38-31(3,4)20-42-26(17-27(39-42)32(34,35)19-33)23-12-13-28(43)40(5)18-23/h8-9,12-15,17-18,22,25H,2,6-7,10-11,16,19-20H2,1,3-5H3,(H,37,44)(H,38,45)/b24-9-
InChIKeyJHKNHFPGRLAKKE-OPVMPGTRSA-N
MW627.71 g/mol
LogP4.55
Rot. Bonds14

About N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide

N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide (PubChem CID 178058133) has the molecular formula C32H40F3N7O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide
PubChem CID178058133
Molecular FormulaC32H40F3N7O3
Molecular Weight627.71 g/mol
Exact Mass627.31
IUPAC NameN-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide
SMILESC=C1N=CC=CN1/C(=C\CCC)CC(NC(=O)C1CC1)C(=O)NC(C)(C)Cn1nc(C(F)(F)CF)cc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C32H40F3N7O3/c1-6-7-9-24(41-15-8-14-36-21(41)2)16-25(37-29(44)22-10-11-22)30(45)38-31(3,4)20-42-26(17-27(39-42)32(34,35)19-33)23-12-13-28(43)40(5)18-23/h8-9,12-15,17-18,22,25H,2,6-7,10-11,16,19-20H2,1,3-5H3,(H,37,44)(H,38,45)/b24-9-
InChIKeyJHKNHFPGRLAKKE-OPVMPGTRSA-N
XLogP4.55
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide (CID 178058133) is N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide is C=C1N=CC=CN1/C(=C\CCC)CC(NC(=O)C1CC1)C(=O)NC(C)(C)Cn1nc(C(F)(F)CF)cc1-c1ccc(=O)n(C)c1.
What is the InChIKey of N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide?
The InChIKey is JHKNHFPGRLAKKE-OPVMPGTRSA-N. The full InChI is InChI=1S/C32H40F3N7O3/c1-6-7-9-24(41-15-8-14-36-21(41)2)16-25(37-29(44)22-10-11-22)30(45)38-31(3,4)20-42-26(17-27(39-42)32(34,35)19-33)23-12-13-28(43)40(5)18-23/h8-9,12-15,17-18,22,25H,2,6-7,10-11,16,19-20H2,1,3-5H3,(H,37,44)(H,38,45)/b24-9-.
What are the key properties of N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide?
N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide has a molecular weight of 627.71 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(2-methylidenepyrimidin-1-yl)-1-[[2-methyl-1-[5-(1-methyl-6-oxo-3-pyridinyl)-3-(1,1,2-trifluoroethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxooct-4-en-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178058133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).