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

C25H26F3N7OS — CID 46840485

IUPAC1-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C25H26F3N7OS/c1-14(2)34-11-18(12-34)35-13-31-20-9-29-19(8-21(20)35)23(36)32-15(3)22-10-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-10,13-15,18H,11-12H2,1-3H3,(H,30,33)(H,32,36)/t15-/m1/s1
InChIKeyXNJWMBVPXSOIIB-OAHLLOKOSA-N
MW529.59 g/mol
LogP5.41
Rot. Bonds7

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

1-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 46840485) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-(1-propan-2-ylazetidin-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-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID46840485
Molecular FormulaC25H26F3N7OS
Molecular Weight529.59 g/mol
Exact Mass529.19
IUPAC Name1-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1
InChIInChI=1S/C25H26F3N7OS/c1-14(2)34-11-18(12-34)35-13-31-20-9-29-19(8-21(20)35)23(36)32-15(3)22-10-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-10,13-15,18H,11-12H2,1-3H3,(H,30,33)(H,32,36)/t15-/m1/s1
InChIKeyXNJWMBVPXSOIIB-OAHLLOKOSA-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-(1-propan-2-ylazetidin-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-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 46840485) is 1-(1-propan-2-ylazetidin-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-(1-propan-2-ylazetidin-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-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(C)N1CC(n2cnc3cnc(C(=O)N[C@H](C)c4cnc(Nc5ccc(C(F)(F)F)cc5)s4)cc32)C1.
What is the InChIKey of 1-(1-propan-2-ylazetidin-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 XNJWMBVPXSOIIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-14(2)34-11-18(12-34)35-13-31-20-9-29-19(8-21(20)35)23(36)32-15(3)22-10-30-24(37-22)33-17-6-4-16(5-7-17)25(26,27)28/h4-10,13-15,18H,11-12H2,1-3H3,(H,30,33)(H,32,36)/t15-/m1/s1.
What are the key properties of 1-(1-propan-2-ylazetidin-3-yl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-(1-propan-2-ylazetidin-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-(1-propan-2-ylazetidin-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 46840485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).