(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C24H27F3N6O2 — CID 141488410

IUPAC(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nn(C)cc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIInChI=1S/C24H27F3N6O2/c1-16-21(15-32(2)31-16)30-22-12-19(9-10-28-22)33-11-3-4-18(14-33)23(34)29-13-17-5-7-20(8-6-17)35-24(25,26)27/h5-10,12,15,18H,3-4,11,13-14H2,1-2H3,(H,28,30)(H,29,34)/t18-/m0/s1
InChIKeyVYZQBCBXXUMGTR-SFHVURJKSA-N
MW488.51 g/mol
LogP4.30
Rot. Bonds7

About (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 141488410) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID141488410
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1nn(C)cc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIInChI=1S/C24H27F3N6O2/c1-16-21(15-32(2)31-16)30-22-12-19(9-10-28-22)33-11-3-4-18(14-33)23(34)29-13-17-5-7-20(8-6-17)35-24(25,26)27/h5-10,12,15,18H,3-4,11,13-14H2,1-2H3,(H,28,30)(H,29,34)/t18-/m0/s1
InChIKeyVYZQBCBXXUMGTR-SFHVURJKSA-N
XLogP4.30
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 141488410) is (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is Cc1nn(C)cc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1.
What is the InChIKey of (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is VYZQBCBXXUMGTR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-16-21(15-32(2)31-16)30-22-12-19(9-10-28-22)33-11-3-4-18(14-33)23(34)29-13-17-5-7-20(8-6-17)35-24(25,26)27/h5-10,12,15,18H,3-4,11,13-14H2,1-2H3,(H,28,30)(H,29,34)/t18-/m0/s1.
What are the key properties of (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 141488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).