N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen

C29H29F4N3O5S — CID 162241646

IUPACN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)C(F)(F)OC(F)(F)O5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C29H27F4N3O5S.H2/c1-2-20-5-4-16-36(20)42(38,39)21-11-8-18(9-12-21)23-6-3-7-25(34-23)35-26(37)27(14-15-27)19-10-13-24-22(17-19)28(30,31)41-29(32,33)40-24;/h3,6-13,17,20H,2,4-5,14-16H2,1H3,(H,34,35,37);1H/t20-;/m0./s1
InChIKeyZWTZNOISDDGKGP-BDQAORGHSA-N
MW607.63 g/mol
LogP6.24
Rot. Bonds7

About N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162241646) has the molecular formula C29H29F4N3O5S and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID162241646
Molecular FormulaC29H29F4N3O5S
Molecular Weight607.63 g/mol
Exact Mass607.18
IUPAC NameN-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)C(F)(F)OC(F)(F)O5)CC3)n2)cc1.[H][H]
InChIInChI=1S/C29H27F4N3O5S.H2/c1-2-20-5-4-16-36(20)42(38,39)21-11-8-18(9-12-21)23-6-3-7-25(34-23)35-26(37)27(14-15-27)19-10-13-24-22(17-19)28(30,31)41-29(32,33)40-24;/h3,6-13,17,20H,2,4-5,14-16H2,1H3,(H,34,35,37);1H/t20-;/m0./s1
InChIKeyZWTZNOISDDGKGP-BDQAORGHSA-N
XLogP6.24
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 162122519
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161128644
N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide
CID 59166290
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfanylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 89304541
N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
CID 123276067
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160776634
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159806285
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen
CID 161356464
1-[1-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen
CID 160675171
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2R)-1-hydroxypentan-2-yl]sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159504638
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159897918
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2R)-1-hydroxypentan-2-yl]sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344860

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 162241646) is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)C(F)(F)OC(F)(F)O5)CC3)n2)cc1.[H][H].
What is the InChIKey of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is ZWTZNOISDDGKGP-BDQAORGHSA-N. The full InChI is InChI=1S/C29H27F4N3O5S.H2/c1-2-20-5-4-16-36(20)42(38,39)21-11-8-18(9-12-21)23-6-3-7-25(34-23)35-26(37)27(14-15-27)19-10-13-24-22(17-19)28(30,31)41-29(32,33)40-24;/h3,6-13,17,20H,2,4-5,14-16H2,1H3,(H,34,35,37);1H/t20-;/m0./s1.
What are the key properties of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 607.63 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162241646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).