2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C25H31F3N10O3S — CID 137465117

IUPAC2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(C(F)(F)F)ccc3n2)n1
InChIInChI=1S/C25H31F3N10O3S/c1-32-20(39)15(4-2-3-7-33-24(30)31)35-21(40)17-12-42-22(36-17)18-8-14(29)10-38(18)23(41)16-11-37-9-13(25(26,27)28)5-6-19(37)34-16/h5-6,9,11-12,14-15,18H,2-4,7-8,10,29H2,1H3,(H,32,39)(H,35,40)(H4,30,31,33)/t14-,15+,18+/m1/s1
InChIKeyKOVNKSCBSLWDLG-VKJFTORMSA-N
MW608.65 g/mol
LogP1.01
Rot. Bonds10

About 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137465117) has the molecular formula C25H31F3N10O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137465117
Molecular FormulaC25H31F3N10O3S
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Name2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(C(F)(F)F)ccc3n2)n1
InChIInChI=1S/C25H31F3N10O3S/c1-32-20(39)15(4-2-3-7-33-24(30)31)35-21(40)17-12-42-22(36-17)18-8-14(29)10-38(18)23(41)16-11-37-9-13(25(26,27)28)5-6-19(37)34-16/h5-6,9,11-12,14-15,18H,2-4,7-8,10,29H2,1H3,(H,32,39)(H,35,40)(H4,30,31,33)/t14-,15+,18+/m1/s1
InChIKeyKOVNKSCBSLWDLG-VKJFTORMSA-N
XLogP1.01
TPSA199.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137465117) is 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(C(F)(F)F)ccc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KOVNKSCBSLWDLG-VKJFTORMSA-N. The full InChI is InChI=1S/C25H31F3N10O3S/c1-32-20(39)15(4-2-3-7-33-24(30)31)35-21(40)17-12-42-22(36-17)18-8-14(29)10-38(18)23(41)16-11-37-9-13(25(26,27)28)5-6-19(37)34-16/h5-6,9,11-12,14-15,18H,2-4,7-8,10,29H2,1H3,(H,32,39)(H,35,40)(H4,30,31,33)/t14-,15+,18+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-[6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).