[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone

C18H13F4N7O2 — CID 176763500

IUPAC[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone
SMILESCn1nc(C(F)(F)F)nc1C(=O)N1CCc2nc[nH]c2[C@H]1c1nc2cccc(F)c2o1
InChIInChI=1S/C18H13F4N7O2/c1-28-14(26-17(27-28)18(20,21)22)16(30)29-6-5-9-11(24-7-23-9)12(29)15-25-10-4-2-3-8(19)13(10)31-15/h2-4,7,12H,5-6H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyPMNMKJFUSKITCG-LBPRGKRZSA-N
MW435.34 g/mol
LogP2.63
Rot. Bonds2

About [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone

[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 176763500) has the molecular formula C18H13F4N7O2 and a molecular weight of 435.34 g/mol. Its IUPAC name is [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone
PubChem CID176763500
Molecular FormulaC18H13F4N7O2
Molecular Weight435.34 g/mol
Exact Mass435.11
IUPAC Name[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone
SMILESCn1nc(C(F)(F)F)nc1C(=O)N1CCc2nc[nH]c2[C@H]1c1nc2cccc(F)c2o1
InChIInChI=1S/C18H13F4N7O2/c1-28-14(26-17(27-28)18(20,21)22)16(30)29-6-5-9-11(24-7-23-9)12(29)15-25-10-4-2-3-8(19)13(10)31-15/h2-4,7,12H,5-6H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyPMNMKJFUSKITCG-LBPRGKRZSA-N
XLogP2.63
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone (CID 176763500) is [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone is Cn1nc(C(F)(F)F)nc1C(=O)N1CCc2nc[nH]c2[C@H]1c1nc2cccc(F)c2o1.
What is the InChIKey of [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is PMNMKJFUSKITCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F4N7O2/c1-28-14(26-17(27-28)18(20,21)22)16(30)29-6-5-9-11(24-7-23-9)12(29)15-25-10-4-2-3-8(19)13(10)31-15/h2-4,7,12H,5-6H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone?
[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 435.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 176763500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).