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

C26H30F2N4O5S — CID 118590328

IUPACN-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-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(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C26H30F2N4O5S/c1-26(2,3)38(34,35)30-25(33)22-12-29-24-7-5-18(14-32(22)24)31-13-17(28)11-21(31)20-10-16(27)4-6-23(20)37-19-8-9-36-15-19/h4-7,10,12,14,17,19,21H,8-9,11,13,15H2,1-3H3,(H,30,33)/t17-,19?,21+/m0/s1
InChIKeyAFCJSFUWKGABNK-PRZWFREHSA-N
MW548.61 g/mol
LogP3.79
Rot. Bonds6

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

N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 118590328) has the molecular formula C26H30F2N4O5S and a molecular weight of 548.61 g/mol. Its IUPAC name is N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID118590328
Molecular FormulaC26H30F2N4O5S
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC NameN-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-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(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C26H30F2N4O5S/c1-26(2,3)38(34,35)30-25(33)22-12-29-24-7-5-18(14-32(22)24)31-13-17(28)11-21(31)20-10-16(27)4-6-23(20)37-19-8-9-36-15-19/h4-7,10,12,14,17,19,21H,8-9,11,13,15H2,1-3H3,(H,30,33)/t17-,19?,21+/m0/s1
InChIKeyAFCJSFUWKGABNK-PRZWFREHSA-N
XLogP3.79
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.79
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,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 118590328) is N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-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(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12.
What is the InChIKey of N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is AFCJSFUWKGABNK-PRZWFREHSA-N. The full InChI is InChI=1S/C26H30F2N4O5S/c1-26(2,3)38(34,35)30-25(33)22-12-29-24-7-5-18(14-32(22)24)31-13-17(28)11-21(31)20-10-16(27)4-6-23(20)37-19-8-9-36-15-19/h4-7,10,12,14,17,19,21H,8-9,11,13,15H2,1-3H3,(H,30,33)/t17-,19?,21+/m0/s1.
What are the key properties of N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide?
N-tert-butylsulfonyl-6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.79, 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,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 118590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).