N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C27H30F3N9O — CID 45254882

IUPACN-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CC[C@H](N(C)C)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H30F3N9O/c1-16-25(39-15-24(34-35-39)23-13-32-37(5)17(23)2)8-18(12-31-16)26(40)33-20-9-19(27(28,29)30)10-22(11-20)38-7-6-21(14-38)36(3)4/h8-13,15,21H,6-7,14H2,1-5H3,(H,33,40)/t21-/m0/s1
InChIKeyQYZABGRIKBAOFU-NRFANRHFSA-N
MW553.59 g/mol
LogP4.09
Rot. Bonds6

About N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45254882) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45254882
Molecular FormulaC27H30F3N9O
Molecular Weight553.59 g/mol
Exact Mass553.25
IUPAC NameN-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CC[C@H](N(C)C)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H30F3N9O/c1-16-25(39-15-24(34-35-39)23-13-32-37(5)17(23)2)8-18(12-31-16)26(40)33-20-9-19(27(28,29)30)10-22(11-20)38-7-6-21(14-38)36(3)4/h8-13,15,21H,6-7,14H2,1-5H3,(H,33,40)/t21-/m0/s1
InChIKeyQYZABGRIKBAOFU-NRFANRHFSA-N
XLogP4.09
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45254882) is N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(N3CC[C@H](N(C)C)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is QYZABGRIKBAOFU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-16-25(39-15-24(34-35-39)23-13-32-37(5)17(23)2)8-18(12-31-16)26(40)33-20-9-19(27(28,29)30)10-22(11-20)38-7-6-21(14-38)36(3)4/h8-13,15,21H,6-7,14H2,1-5H3,(H,33,40)/t21-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45254882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).