N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide

C27H33FN4O5S — CID 118590276

IUPACN-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC3CCOCC3)cn12
InChIInChI=1S/C27H33FN4O5S/c1-27(2,3)38(34,35)30-26(33)23-16-29-25-9-7-19(17-32(23)25)31-12-4-5-22(31)21-15-18(28)6-8-24(21)37-20-10-13-36-14-11-20/h6-9,15-17,20,22H,4-5,10-14H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyFESTYVDDXNEIFS-JOCHJYFZSA-N
MW544.65 g/mol
LogP4.23
Rot. Bonds6

About N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide

N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 118590276) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID118590276
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC3CCOCC3)cn12
InChIInChI=1S/C27H33FN4O5S/c1-27(2,3)38(34,35)30-26(33)23-16-29-25-9-7-19(17-32(23)25)31-12-4-5-22(31)21-15-18(28)6-8-24(21)37-20-10-13-36-14-11-20/h6-9,15-17,20,22H,4-5,10-14H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyFESTYVDDXNEIFS-JOCHJYFZSA-N
XLogP4.23
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 118590276) is N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is CC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3OC3CCOCC3)cn12.
What is the InChIKey of N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is FESTYVDDXNEIFS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-27(2,3)38(34,35)30-26(33)23-16-29-25-9-7-19(17-32(23)25)31-12-4-5-22(31)21-15-18(28)6-8-24(21)37-20-10-13-36-14-11-20/h6-9,15-17,20,22H,4-5,10-14H2,1-3H3,(H,30,33)/t22-/m1/s1.
What are the key properties of N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-6-[(2R)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 118590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).