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

C28H32F3N9O — CID 45254484

IUPACN-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N9O/c1-16-23(28(29,30)31)10-20(11-25(16)39-8-7-21(14-39)37(4)5)34-27(41)19-9-26(17(2)32-12-19)40-15-24(35-36-40)22-13-33-38(6)18(22)3/h9-13,15,21H,7-8,14H2,1-6H3,(H,34,41)/t21-/m0/s1
InChIKeyXGPWMJGKCYMMOL-NRFANRHFSA-N
MW567.62 g/mol
LogP4.40
Rot. Bonds6

About N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45254484) has the molecular formula C28H32F3N9O and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45254484
Molecular FormulaC28H32F3N9O
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC NameN-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N9O/c1-16-23(28(29,30)31)10-20(11-25(16)39-8-7-21(14-39)37(4)5)34-27(41)19-9-26(17(2)32-12-19)40-15-24(35-36-40)22-13-33-38(6)18(22)3/h9-13,15,21H,7-8,14H2,1-6H3,(H,34,41)/t21-/m0/s1
InChIKeyXGPWMJGKCYMMOL-NRFANRHFSA-N
XLogP4.40
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.40
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]-4-methyl-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]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45254484) is N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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]-4-methyl-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]-4-methyl-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)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is XGPWMJGKCYMMOL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F3N9O/c1-16-23(28(29,30)31)10-20(11-25(16)39-8-7-21(14-39)37(4)5)34-27(41)19-9-26(17(2)32-12-19)40-15-24(35-36-40)22-13-33-38(6)18(22)3/h9-13,15,21H,7-8,14H2,1-6H3,(H,34,41)/t21-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-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]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 4.40, 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]-4-methyl-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45254484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).