4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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

C28H31F3N10OS — CID 118159039

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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(N3CCN(CC4CC4)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C28H31F3N10OS/c1-17(28(29,30)31)41-16-34-37-25(41)27-36-24(14-43-27)35-26(42)20-10-22(40-13-21(33-15-40)19-4-5-19)23(11-32-20)39-8-6-38(7-9-39)12-18-2-3-18/h10-11,13-19H,2-9,12H2,1H3,(H,35,42)/t17-/m0/s1
InChIKeyXWAWCQYTWRWPDA-KRWDZBQOSA-N
MW612.69 g/mol
LogP4.77
Rot. Bonds9

About 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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

4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 118159039) has the molecular formula C28H31F3N10OS and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 Name4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 CID118159039
Molecular FormulaC28H31F3N10OS
Molecular Weight612.69 g/mol
Exact Mass612.24
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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(N3CCN(CC4CC4)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C28H31F3N10OS/c1-17(28(29,30)31)41-16-34-37-25(41)27-36-24(14-43-27)35-26(42)20-10-22(40-13-21(33-15-40)19-4-5-19)23(11-32-20)39-8-6-38(7-9-39)12-18-2-3-18/h10-11,13-19H,2-9,12H2,1H3,(H,35,42)/t17-/m0/s1
InChIKeyXWAWCQYTWRWPDA-KRWDZBQOSA-N
XLogP4.77
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 118159039) is 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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(N3CCN(CC4CC4)CC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 XWAWCQYTWRWPDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F3N10OS/c1-17(28(29,30)31)41-16-34-37-25(41)27-36-24(14-43-27)35-26(42)20-10-22(40-13-21(33-15-40)19-4-5-19)23(11-32-20)39-8-6-38(7-9-39)12-18-2-3-18/h10-11,13-19H,2-9,12H2,1H3,(H,35,42)/t17-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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?
4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 612.69 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-[4-(cyclopropylmethyl)piperazin-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 118159039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).