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

C23H22F3N7O3 — CID 169163039

IUPAC[4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCN1CCN(c2nc(C(F)F)c(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)o2)CC1
InChIInChI=1S/C23H22F3N7O3/c1-31-6-8-32(9-7-31)23-30-17(20(25)26)19(36-23)22(34)33-5-4-13-16(28-11-27-13)18(33)21-29-14-10-12(24)2-3-15(14)35-21/h2-3,10-11,18,20H,4-9H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyPJRVPLNZWAMEJC-SFHVURJKSA-N
MW501.47 g/mol
LogP3.16
Rot. Bonds4

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

[4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169163039) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169163039
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name[4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCN1CCN(c2nc(C(F)F)c(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)o2)CC1
InChIInChI=1S/C23H22F3N7O3/c1-31-6-8-32(9-7-31)23-30-17(20(25)26)19(36-23)22(34)33-5-4-13-16(28-11-27-13)18(33)21-29-14-10-12(24)2-3-15(14)35-21/h2-3,10-11,18,20H,4-9H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyPJRVPLNZWAMEJC-SFHVURJKSA-N
XLogP3.16
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169163039) is [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is CN1CCN(c2nc(C(F)F)c(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)o2)CC1.
What is the InChIKey of [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is PJRVPLNZWAMEJC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-31-6-8-32(9-7-31)23-30-17(20(25)26)19(36-23)22(34)33-5-4-13-16(28-11-27-13)18(33)21-29-14-10-12(24)2-3-15(14)35-21/h2-3,10-11,18,20H,4-9H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
[4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 501.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169163039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).