[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone

C22H17F2N7O3 — CID 169163501

IUPAC[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCn1cncc1-c1nc(C(F)F)c(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3o2)o1
InChIInChI=1S/C22H17F2N7O3/c1-30-10-25-8-13(30)20-29-16(19(23)24)18(34-20)22(32)31-7-6-12-15(27-9-26-12)17(31)21-28-11-4-2-3-5-14(11)33-21/h2-5,8-10,17,19H,6-7H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyXCGAOTYEWQAFJO-KRWDZBQOSA-N
MW465.42 g/mol
LogP3.66
Rot. Bonds4

About [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone

[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone (PubChem CID 169163501) has the molecular formula C22H17F2N7O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone
PubChem CID169163501
Molecular FormulaC22H17F2N7O3
Molecular Weight465.42 g/mol
Exact Mass465.14
IUPAC Name[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCn1cncc1-c1nc(C(F)F)c(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3o2)o1
InChIInChI=1S/C22H17F2N7O3/c1-30-10-25-8-13(30)20-29-16(19(23)24)18(34-20)22(32)31-7-6-12-15(27-9-26-12)17(31)21-28-11-4-2-3-5-14(11)33-21/h2-5,8-10,17,19H,6-7H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyXCGAOTYEWQAFJO-KRWDZBQOSA-N
XLogP3.66
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone?
The IUPAC name of [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone (CID 169163501) is [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone?
The canonical SMILES for [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone is Cn1cncc1-c1nc(C(F)F)c(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3ccccc3o2)o1.
What is the InChIKey of [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone?
The InChIKey is XCGAOTYEWQAFJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F2N7O3/c1-30-10-25-8-13(30)20-29-16(19(23)24)18(34-20)22(32)31-7-6-12-15(27-9-26-12)17(31)21-28-11-4-2-3-5-14(11)33-21/h2-5,8-10,17,19H,6-7H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone?
[(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone has a molecular weight of 465.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(3-methylimidazol-4-yl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 169163501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).