5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C23H22F3N9OS — CID 90231971

IUPAC5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C23H22F3N9OS/c1-13(23(24,25)26)35-12-29-32-20(35)22-31-19(10-37-22)30-21(36)15-7-17(18(8-27-15)33-5-2-6-33)34-9-16(28-11-34)14-3-4-14/h7-14H,2-6H2,1H3,(H,30,36)/t13-/m0/s1
InChIKeyNXORGDZYJJFVBX-ZDUSSCGKSA-N
MW529.55 g/mol
LogP4.45
Rot. Bonds7

About 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 90231971) has the molecular formula C23H22F3N9OS and a molecular weight of 529.55 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID90231971
Molecular FormulaC23H22F3N9OS
Molecular Weight529.55 g/mol
Exact Mass529.16
IUPAC Name5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C23H22F3N9OS/c1-13(23(24,25)26)35-12-29-32-20(35)22-31-19(10-37-22)30-21(36)15-7-17(18(8-27-15)33-5-2-6-33)34-9-16(28-11-34)14-3-4-14/h7-14H,2-6H2,1H3,(H,30,36)/t13-/m0/s1
InChIKeyNXORGDZYJJFVBX-ZDUSSCGKSA-N
XLogP4.45
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 90231971) is 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is NXORGDZYJJFVBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N9OS/c1-13(23(24,25)26)35-12-29-32-20(35)22-31-19(10-37-22)30-21(36)15-7-17(18(8-27-15)33-5-2-6-33)34-9-16(28-11-34)14-3-4-14/h7-14H,2-6H2,1H3,(H,30,36)/t13-/m0/s1.
What are the key properties of 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-4-(4-cyclopropylimidazol-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90231971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).