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

C26H31FN4O5S — CID 118590339

IUPACN-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCCC3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C26H31FN4O5S/c1-26(2,3)37(33,34)29-25(32)22-14-28-24-9-7-18(15-31(22)24)30-11-4-5-21(30)20-13-17(27)6-8-23(20)36-19-10-12-35-16-19/h6-9,13-15,19,21H,4-5,10-12,16H2,1-3H3,(H,29,32)
InChIKeyMREXCPHKFCHMKR-UHFFFAOYSA-N
MW530.62 g/mol
LogP3.84
Rot. Bonds6

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

N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 118590339) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID118590339
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC NameN-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCCC3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C26H31FN4O5S/c1-26(2,3)37(33,34)29-25(32)22-14-28-24-9-7-18(15-31(22)24)30-11-4-5-21(30)20-13-17(27)6-8-23(20)36-19-10-12-35-16-19/h6-9,13-15,19,21H,4-5,10-12,16H2,1-3H3,(H,29,32)
InChIKeyMREXCPHKFCHMKR-UHFFFAOYSA-N
XLogP3.84
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.84
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-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 118590339) is N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is CC(C)(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CCCC3c3cc(F)ccc3OC3CCOC3)cn12.
What is the InChIKey of N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is MREXCPHKFCHMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-26(2,3)37(33,34)29-25(32)22-14-28-24-9-7-18(15-31(22)24)30-11-4-5-21(30)20-13-17(27)6-8-23(20)36-19-10-12-35-16-19/h6-9,13-15,19,21H,4-5,10-12,16H2,1-3H3,(H,29,32).
What are the key properties of N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-6-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 3.84, 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-[2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 118590339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).