5-(3-azabicyclo[3.1.0]hexan-3-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

C25H24F3N9OS — CID 118159038

IUPAC5-(3-azabicyclo[3.1.0]hexan-3-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(N3CC4CC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H24F3N9OS/c1-13(25(26,27)28)37-12-31-34-22(37)24-33-21(10-39-24)32-23(38)17-5-19(36-9-18(30-11-36)14-2-3-14)20(6-29-17)35-7-15-4-16(15)8-35/h5-6,9-16H,2-4,7-8H2,1H3,(H,32,38)/t13-,15?,16?/m0/s1
InChIKeyQRWVAFRLJZTAJZ-JEYLPNPQSA-N
MW555.59 g/mol
LogP4.69
Rot. Bonds7

About 5-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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 118159038) has the molecular formula C25H24F3N9OS and a molecular weight of 555.59 g/mol. Its IUPAC name is 5-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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 CID118159038
Molecular FormulaC25H24F3N9OS
Molecular Weight555.59 g/mol
Exact Mass555.18
IUPAC Name5-(3-azabicyclo[3.1.0]hexan-3-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(N3CC4CC4C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H24F3N9OS/c1-13(25(26,27)28)37-12-31-34-22(37)24-33-21(10-39-24)32-23(38)17-5-19(36-9-18(30-11-36)14-2-3-14)20(6-29-17)35-7-15-4-16(15)8-35/h5-6,9-16H,2-4,7-8H2,1H3,(H,32,38)/t13-,15?,16?/m0/s1
InChIKeyQRWVAFRLJZTAJZ-JEYLPNPQSA-N
XLogP4.69
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(3-azabicyclo[3.1.0]hexan-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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 118159038) is 5-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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(N3CC4CC4C3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 5-(3-azabicyclo[3.1.0]hexan-3-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 QRWVAFRLJZTAJZ-JEYLPNPQSA-N. The full InChI is InChI=1S/C25H24F3N9OS/c1-13(25(26,27)28)37-12-31-34-22(37)24-33-21(10-39-24)32-23(38)17-5-19(36-9-18(30-11-36)14-2-3-14)20(6-29-17)35-7-15-4-16(15)8-35/h5-6,9-16H,2-4,7-8H2,1H3,(H,32,38)/t13-,15?,16?/m0/s1.
What are the key properties of 5-(3-azabicyclo[3.1.0]hexan-3-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-(3-azabicyclo[3.1.0]hexan-3-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 555.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azabicyclo[3.1.0]hexan-3-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 118159038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).