1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C25H26F3N7OS — CID 46842033

IUPAC1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCCN1CC[C@@H](n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C25H26F3N7OS/c1-3-34-9-8-18(13-34)35-14-31-20-11-29-19(10-21(20)35)23(36)32-15(2)22-12-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-7,10-12,14-15,18H,3,8-9,13H2,1-2H3,(H,30,33)(H,32,36)/t15-,18-/m1/s1
InChIKeyOFAJQXDPRVCGSK-CRAIPNDOSA-N
MW529.59 g/mol
LogP5.41
Rot. Bonds7

About 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 46842033) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID46842033
Molecular FormulaC25H26F3N7OS
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCCN1CC[C@@H](n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C25H26F3N7OS/c1-3-34-9-8-18(13-34)35-14-31-20-11-29-19(10-21(20)35)23(36)32-15(2)22-12-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-7,10-12,14-15,18H,3,8-9,13H2,1-2H3,(H,30,33)(H,32,36)/t15-,18-/m1/s1
InChIKeyOFAJQXDPRVCGSK-CRAIPNDOSA-N
XLogP5.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 46842033) is 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CCN1CC[C@@H](n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1.
What is the InChIKey of 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is OFAJQXDPRVCGSK-CRAIPNDOSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-3-34-9-8-18(13-34)35-14-31-20-11-29-19(10-21(20)35)23(36)32-15(2)22-12-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-7,10-12,14-15,18H,3,8-9,13H2,1-2H3,(H,30,33)(H,32,36)/t15-,18-/m1/s1.
What are the key properties of 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-ethylpyrrolidin-3-yl]-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 46842033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).