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

C27H32F2N4O5S — CID 118590270

IUPACN-tert-butylsulfonyl-6-[4-fluoro-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(N3CC(F)CC3c3cc(F)ccc3OC3CCOCC3)cn12
InChIInChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-14-30-25-7-5-19(16-33(23)25)32-15-18(29)13-22(32)21-12-17(28)4-6-24(21)38-20-8-10-37-11-9-20/h4-7,12,14,16,18,20,22H,8-11,13,15H2,1-3H3,(H,31,34)
InChIKeyHPTUTTKPXRGCPP-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.18
Rot. Bonds6

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

N-tert-butylsulfonyl-6-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 118590270) has the molecular formula C27H32F2N4O5S and a molecular weight of 562.64 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[4-fluoro-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-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID118590270
Molecular FormulaC27H32F2N4O5S
Molecular Weight562.64 g/mol
Exact Mass562.21
IUPAC NameN-tert-butylsulfonyl-6-[4-fluoro-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(N3CC(F)CC3c3cc(F)ccc3OC3CCOCC3)cn12
InChIInChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-14-30-25-7-5-19(16-33(23)25)32-15-18(29)13-22(32)21-12-17(28)4-6-24(21)38-20-8-10-37-11-9-20/h4-7,12,14,16,18,20,22H,8-11,13,15H2,1-3H3,(H,31,34)
InChIKeyHPTUTTKPXRGCPP-UHFFFAOYSA-N
XLogP4.18
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.18
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-[4-fluoro-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-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 118590270) is N-tert-butylsulfonyl-6-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(N3CC(F)CC3c3cc(F)ccc3OC3CCOCC3)cn12.
What is the InChIKey of N-tert-butylsulfonyl-6-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is HPTUTTKPXRGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O5S/c1-27(2,3)39(35,36)31-26(34)23-14-30-25-7-5-19(16-33(23)25)32-15-18(29)13-22(32)21-12-17(28)4-6-24(21)38-20-8-10-37-11-9-20/h4-7,12,14,16,18,20,22H,8-11,13,15H2,1-3H3,(H,31,34).
What are the key properties of N-tert-butylsulfonyl-6-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-6-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 562.64 g/mol, XLogP of 4.18, 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-[4-fluoro-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 118590270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).