USRE48711, Example 179

C24H20F3N7O — CID 66851969

IUPAC4-(6-cyclopropyl-3-pyridinyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H](C(F)(F)F)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=NC=CC(=C3)C4=CN=C(C=C4)C5CC5
InChIInChI=1S/C24H20F3N7O/c1-14(24(25,26)27)34-13-30-33-22(34)19-3-2-4-21(31-19)32-23(35)20-11-16(9-10-28-20)17-7-8-18(29-12-17)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H,31,32,35)/t14-/m0/s1
InChIKeyGVUWMELDETZOSJ-AWEZNQCLSA-N
MW479.50 g/mol
LogP3.10
Rot. Bonds6

About USRE48711, Example 179

USRE48711, Example 179 (PubChem CID 66851969) has the molecular formula C24H20F3N7O and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-(6-cyclopropyl-3-pyridinyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameUSRE48711, Example 179
PubChem CID66851969
Molecular FormulaC24H20F3N7O
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name4-(6-cyclopropyl-3-pyridinyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H](C(F)(F)F)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=NC=CC(=C3)C4=CN=C(C=C4)C5CC5
InChIInChI=1S/C24H20F3N7O/c1-14(24(25,26)27)34-13-30-33-22(34)19-3-2-4-21(31-19)32-23(35)20-11-16(9-10-28-20)17-7-8-18(29-12-17)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H,31,32,35)/t14-/m0/s1
InChIKeyGVUWMELDETZOSJ-AWEZNQCLSA-N
XLogP3.10
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity736

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Selonsertib
CID 71245288
6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 53328445
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (2-cyclohexyl-5-pyridin-2-yl-2H-pyrazol-3-yl)-amide
CID 53328447
6-cyclopropyl-N-[1-(2-methylpropyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328989
N-[1-(cyclopentylmethyl)-3-pyridin-2-ylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329168
N-[1-(cyclohexylmethyl)-3-pyridin-2-ylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329169
6-cyclopropyl-N-(1-methyl-3-quinolin-2-ylpyrazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329353
6-cyclopropyl-N-[1-(4-fluorophenyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328249
6-cyclopropyl-N-(1-pyridin-4-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328250
6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 53328251
6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328634
N-(1-tert-butyl-3-pyridin-2-ylpyrazol-5-yl)-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328635

Frequently Asked Questions

What is the IUPAC name of USRE48711, Example 179?
The IUPAC name of USRE48711, Example 179 (CID 66851969) is 4-(6-cyclopropyl-3-pyridinyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for USRE48711, Example 179?
The canonical SMILES for USRE48711, Example 179 is C[C@@H](C(F)(F)F)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=NC=CC(=C3)C4=CN=C(C=C4)C5CC5.
What is the InChIKey of USRE48711, Example 179?
The InChIKey is GVUWMELDETZOSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-14(24(25,26)27)34-13-30-33-22(34)19-3-2-4-21(31-19)32-23(35)20-11-16(9-10-28-20)17-7-8-18(29-12-17)15-5-6-15/h2-4,7-15H,5-6H2,1H3,(H,31,32,35)/t14-/m0/s1.
What are the key properties of USRE48711, Example 179?
USRE48711, Example 179 has a molecular weight of 479.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for USRE48711, Example 179 is sourced from PubChem (CID 66851969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).