1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H24F4N6O2 — CID 23646295

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIInChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40)
InChIKeyVWXAJELEKJVKSG-UHFFFAOYSA-N
MW564.54 g/mol
LogP6.27
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646295) has the molecular formula C29H24F4N6O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646295
Molecular FormulaC29H24F4N6O2
Molecular Weight564.54 g/mol
Exact Mass564.19
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIInChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40)
InChIKeyVWXAJELEKJVKSG-UHFFFAOYSA-N
XLogP6.27
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646295) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VWXAJELEKJVKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 564.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).