N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C29H28ClF2N7O — CID 11757608

IUPACN-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C29H28ClF2N7O/c30-22-9-10-23(39-19-33-18-36-39)21(14-22)15-26-37-27-24(40-26)11-12-34-28(27)35-17-29(31,32)25-8-4-5-13-38(25)16-20-6-2-1-3-7-20/h1-3,6-7,9-12,14,18-19,25H,4-5,8,13,15-17H2,(H,34,35)
InChIKeyUUHBTBJJQNDWLP-UHFFFAOYSA-N
MW564.04 g/mol
LogP6.15
Rot. Bonds9

About N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 11757608) has the molecular formula C29H28ClF2N7O and a molecular weight of 564.04 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID11757608
Molecular FormulaC29H28ClF2N7O
Molecular Weight564.04 g/mol
Exact Mass563.20
IUPAC NameN-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C29H28ClF2N7O/c30-22-9-10-23(39-19-33-18-36-39)21(14-22)15-26-37-27-24(40-26)11-12-34-28(27)35-17-29(31,32)25-8-4-5-13-38(25)16-20-6-2-1-3-7-20/h1-3,6-7,9-12,14,18-19,25H,4-5,8,13,15-17H2,(H,34,35)
InChIKeyUUHBTBJJQNDWLP-UHFFFAOYSA-N
XLogP6.15
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 11757608) is N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1Cc1ccccc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is UUHBTBJJQNDWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O/c30-22-9-10-23(39-19-33-18-36-39)21(14-22)15-26-37-27-24(40-26)11-12-34-28(27)35-17-29(31,32)25-8-4-5-13-38(25)16-20-6-2-1-3-7-20/h1-3,6-7,9-12,14,18-19,25H,4-5,8,13,15-17H2,(H,34,35).
What are the key properties of N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 564.04 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-2-yl)-2,2-difluoroethyl]-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 11757608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).