1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C25H28F3N7O — CID 73295468

IUPAC1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O/c26-25(27,28)20-14-31-23(33-17-13-32-35(15-17)18-7-11-30-12-8-18)34-21(20)6-5-16-3-1-2-4-19(16)24(9-10-24)22(29)36/h1-4,13-15,18,30H,5-12H2,(H2,29,36)(H,31,33,34)
InChIKeyVYHVLWDNCYFYHT-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.66
Rot. Bonds8

About 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295468) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73295468
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O/c26-25(27,28)20-14-31-23(33-17-13-32-35(15-17)18-7-11-30-12-8-18)34-21(20)6-5-16-3-1-2-4-19(16)24(9-10-24)22(29)36/h1-4,13-15,18,30H,5-12H2,(H2,29,36)(H,31,33,34)
InChIKeyVYHVLWDNCYFYHT-UHFFFAOYSA-N
XLogP3.66
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295468) is 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is VYHVLWDNCYFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c26-25(27,28)20-14-31-23(33-17-13-32-35(15-17)18-7-11-30-12-8-18)34-21(20)6-5-16-3-1-2-4-19(16)24(9-10-24)22(29)36/h1-4,13-15,18,30H,5-12H2,(H2,29,36)(H,31,33,34).
What are the key properties of 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).