N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide

C28H30FN3O4S — CID 58564525

IUPACN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)c(F)c4)CC3)n2)cc1
InChIInChI=1S/C28H30FN3O4S/c1-3-21-6-5-17-32(21)37(34,35)22-12-9-19(10-13-22)24-7-4-8-26(30-24)31-27(33)28(15-16-28)20-11-14-25(36-2)23(29)18-20/h4,7-14,18,21H,3,5-6,15-17H2,1-2H3,(H,30,31,33)/t21-/m0/s1
InChIKeyKNDHLYMMSKKZRM-NRFANRHFSA-N
MW523.63 g/mol
LogP5.13
Rot. Bonds8

About N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 58564525) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID58564525
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC NameN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)c(F)c4)CC3)n2)cc1
InChIInChI=1S/C28H30FN3O4S/c1-3-21-6-5-17-32(21)37(34,35)22-12-9-19(10-13-22)24-7-4-8-26(30-24)31-27(33)28(15-16-28)20-11-14-25(36-2)23(29)18-20/h4,7-14,18,21H,3,5-6,15-17H2,1-2H3,(H,30,31,33)/t21-/m0/s1
InChIKeyKNDHLYMMSKKZRM-NRFANRHFSA-N
XLogP5.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide (CID 58564525) is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide is CC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)c(F)c4)CC3)n2)cc1.
What is the InChIKey of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is KNDHLYMMSKKZRM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-3-21-6-5-17-32(21)37(34,35)22-12-9-19(10-13-22)24-7-4-8-26(30-24)31-27(33)28(15-16-28)20-11-14-25(36-2)23(29)18-20/h4,7-14,18,21H,3,5-6,15-17H2,1-2H3,(H,30,31,33)/t21-/m0/s1.
What are the key properties of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide?
N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58564525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).