methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate

C28H24F2N6O2 — CID 140837203

IUPACmethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cncc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H24F2N6O2/c1-38-28(37)35-26-18(12-31)13-33-14-23(26)16-2-3-25-22(10-16)27(36-6-4-21(32)5-7-36)24(15-34-25)17-8-19(29)11-20(30)9-17/h2-3,8-11,13-15,21H,4-7,32H2,1H3,(H,33,35,37)
InChIKeyYQOGJSCTTDVAKC-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.22
Rot. Bonds4

About methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate

methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate (PubChem CID 140837203) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
PubChem CID140837203
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cncc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H24F2N6O2/c1-38-28(37)35-26-18(12-31)13-33-14-23(26)16-2-3-25-22(10-16)27(36-6-4-21(32)5-7-36)24(15-34-25)17-8-19(29)11-20(30)9-17/h2-3,8-11,13-15,21H,4-7,32H2,1H3,(H,33,35,37)
InChIKeyYQOGJSCTTDVAKC-UHFFFAOYSA-N
XLogP5.22
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate?
The IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate (CID 140837203) is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate is COC(=O)Nc1c(C#N)cncc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate?
The InChIKey is YQOGJSCTTDVAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-38-28(37)35-26-18(12-31)13-33-14-23(26)16-2-3-25-22(10-16)27(36-6-4-21(32)5-7-36)24(15-34-25)17-8-19(29)11-20(30)9-17/h2-3,8-11,13-15,21H,4-7,32H2,1H3,(H,33,35,37).
What are the key properties of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate?
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate has a molecular weight of 514.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate is sourced from PubChem (CID 140837203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).