2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

C34H42F2N6O2 — CID 135212082

IUPAC2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ccnc(N4CCC(F)(F)CC4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C34H42F2N6O2/c1-22-27(20-29(43)44)31(40-15-9-33(3,4)10-16-40)30(23(2)38-22)25-5-6-26-21-42(14-8-24(26)19-25)28-7-13-37-32(39-28)41-17-11-34(35,36)12-18-41/h5-7,13,19H,8-12,14-18,20-21H2,1-4H3,(H,43,44)
InChIKeyTYQVPFUEKFFYEI-UHFFFAOYSA-N
MW604.75 g/mol
LogP6.21
Rot. Bonds6

About 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 135212082) has the molecular formula C34H42F2N6O2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID135212082
Molecular FormulaC34H42F2N6O2
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ccnc(N4CCC(F)(F)CC4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C34H42F2N6O2/c1-22-27(20-29(43)44)31(40-15-9-33(3,4)10-16-40)30(23(2)38-22)25-5-6-26-21-42(14-8-24(26)19-25)28-7-13-37-32(39-28)41-17-11-34(35,36)12-18-41/h5-7,13,19H,8-12,14-18,20-21H2,1-4H3,(H,43,44)
InChIKeyTYQVPFUEKFFYEI-UHFFFAOYSA-N
XLogP6.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (CID 135212082) is 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ccnc(N4CCC(F)(F)CC4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is TYQVPFUEKFFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N6O2/c1-22-27(20-29(43)44)31(40-15-9-33(3,4)10-16-40)30(23(2)38-22)25-5-6-26-21-42(14-8-24(26)19-25)28-7-13-37-32(39-28)41-17-11-34(35,36)12-18-41/h5-7,13,19H,8-12,14-18,20-21H2,1-4H3,(H,43,44).
What are the key properties of 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 604.75 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).