N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide

C23H27ClF2N4O3 — CID 139348333

IUPACN-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(Cl)c(CN3CCC(F)(F)C3)cc2O)ccn1
InChIInChI=1S/C23H27ClF2N4O3/c1-22(2,3)29-21(33)18-11-16(4-6-27-18)28-20(32)10-14-8-17(24)15(9-19(14)31)12-30-7-5-23(25,26)13-30/h4,6,8-9,11,31H,5,7,10,12-13H2,1-3H3,(H,29,33)(H,27,28,32)
InChIKeyATLYUYSKSQTWNE-UHFFFAOYSA-N
MW480.94 g/mol
LogP3.99
Rot. Bonds6

About N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide

N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide (PubChem CID 139348333) has the molecular formula C23H27ClF2N4O3 and a molecular weight of 480.94 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide
PubChem CID139348333
Molecular FormulaC23H27ClF2N4O3
Molecular Weight480.94 g/mol
Exact Mass480.17
IUPAC NameN-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(Cl)c(CN3CCC(F)(F)C3)cc2O)ccn1
InChIInChI=1S/C23H27ClF2N4O3/c1-22(2,3)29-21(33)18-11-16(4-6-27-18)28-20(32)10-14-8-17(24)15(9-19(14)31)12-30-7-5-23(25,26)13-30/h4,6,8-9,11,31H,5,7,10,12-13H2,1-3H3,(H,29,33)(H,27,28,32)
InChIKeyATLYUYSKSQTWNE-UHFFFAOYSA-N
XLogP3.99
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide (CID 139348333) is N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide is CC(C)(C)NC(=O)c1cc(NC(=O)Cc2cc(Cl)c(CN3CCC(F)(F)C3)cc2O)ccn1.
What is the InChIKey of N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide?
The InChIKey is ATLYUYSKSQTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3/c1-22(2,3)29-21(33)18-11-16(4-6-27-18)28-20(32)10-14-8-17(24)15(9-19(14)31)12-30-7-5-23(25,26)13-30/h4,6,8-9,11,31H,5,7,10,12-13H2,1-3H3,(H,29,33)(H,27,28,32).
What are the key properties of N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide?
N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide has a molecular weight of 480.94 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-[5-chloro-4-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 139348333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).