N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide

C28H27N5O3S — CID 59344856

IUPACN-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3nccnc3c2)CC1
InChIInChI=1S/C28H27N5O3S/c34-18-21-3-2-16-33(21)37(36)22-9-6-19(7-10-22)23-4-1-5-26(31-23)32-27(35)28(12-13-28)20-8-11-24-25(17-20)30-15-14-29-24/h1,4-11,14-15,17,21,34H,2-3,12-13,16,18H2,(H,31,32,35)/t21-,37?/m1/s1
InChIKeyYPLMIBWATOCVIK-XFAQZLOPSA-N
MW513.62 g/mol
LogP3.84
Rot. Bonds7

About N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide

N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide (PubChem CID 59344856) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
PubChem CID59344856
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC NameN-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3nccnc3c2)CC1
InChIInChI=1S/C28H27N5O3S/c34-18-21-3-2-16-33(21)37(36)22-9-6-19(7-10-22)23-4-1-5-26(31-23)32-27(35)28(12-13-28)20-8-11-24-25(17-20)30-15-14-29-24/h1,4-11,14-15,17,21,34H,2-3,12-13,16,18H2,(H,31,32,35)/t21-,37?/m1/s1
InChIKeyYPLMIBWATOCVIK-XFAQZLOPSA-N
XLogP3.84
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide (CID 59344856) is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3nccnc3c2)CC1.
What is the InChIKey of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?
The InChIKey is YPLMIBWATOCVIK-XFAQZLOPSA-N. The full InChI is InChI=1S/C28H27N5O3S/c34-18-21-3-2-16-33(21)37(36)22-9-6-19(7-10-22)23-4-1-5-26(31-23)32-27(35)28(12-13-28)20-8-11-24-25(17-20)30-15-14-29-24/h1,4-11,14-15,17,21,34H,2-3,12-13,16,18H2,(H,31,32,35)/t21-,37?/m1/s1.
What are the key properties of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide?
N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 59344856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).