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

C21H16F2N8O3 — CID 169162933

IUPAC[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCc1ccc2oc([C@@H]3c4nc[nH]c4CCN3C(=O)c3nnc(-c4cnn(C(F)F)c4)o3)nc2c1
InChIInChI=1S/C21H16F2N8O3/c1-10-2-3-14-13(6-10)27-18(33-14)16-15-12(24-9-25-15)4-5-30(16)20(32)19-29-28-17(34-19)11-7-26-31(8-11)21(22)23/h2-3,6-9,16,21H,4-5H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyAMFPTXUGPANWTF-INIZCTEOSA-N
MW466.41 g/mol
LogP3.29
Rot. Bonds4

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

[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169162933) has the molecular formula C21H16F2N8O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169162933
Molecular FormulaC21H16F2N8O3
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCc1ccc2oc([C@@H]3c4nc[nH]c4CCN3C(=O)c3nnc(-c4cnn(C(F)F)c4)o3)nc2c1
InChIInChI=1S/C21H16F2N8O3/c1-10-2-3-14-13(6-10)27-18(33-14)16-15-12(24-9-25-15)4-5-30(16)20(32)19-29-28-17(34-19)11-7-26-31(8-11)21(22)23/h2-3,6-9,16,21H,4-5H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyAMFPTXUGPANWTF-INIZCTEOSA-N
XLogP3.29
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169162933) is [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is Cc1ccc2oc([C@@H]3c4nc[nH]c4CCN3C(=O)c3nnc(-c4cnn(C(F)F)c4)o3)nc2c1.
What is the InChIKey of [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is AMFPTXUGPANWTF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16F2N8O3/c1-10-2-3-14-13(6-10)27-18(33-14)16-15-12(24-9-25-15)4-5-30(16)20(32)19-29-28-17(34-19)11-7-26-31(8-11)21(22)23/h2-3,6-9,16,21H,4-5H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 466.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-(5-methyl-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169162933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).