2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid

C29H31ClF4N6O2 — CID 58657807

IUPAC2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESC[C@@H]1CN(c2ncc(CC(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C29H31ClF4N6O2/c1-17-5-3-4-8-40(17)28-36-24(20-6-7-23(31)22(30)13-20)14-25(37-28)39-10-9-38(16-18(39)2)27-21(29(32,33)34)11-19(15-35-27)12-26(41)42/h6-7,11,13-15,17-18H,3-5,8-10,12,16H2,1-2H3,(H,41,42)/t17-,18+/m0/s1
InChIKeyKSGPPZOECCZBSK-ZWKOTPCHSA-N
MW607.05 g/mol
LogP6.07
Rot. Bonds6

About 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid

2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 58657807) has the molecular formula C29H31ClF4N6O2 and a molecular weight of 607.05 g/mol. Its IUPAC name is 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID58657807
Molecular FormulaC29H31ClF4N6O2
Molecular Weight607.05 g/mol
Exact Mass606.21
IUPAC Name2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESC[C@@H]1CN(c2ncc(CC(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C29H31ClF4N6O2/c1-17-5-3-4-8-40(17)28-36-24(20-6-7-23(31)22(30)13-20)14-25(37-28)39-10-9-38(16-18(39)2)27-21(29(32,33)34)11-19(15-35-27)12-26(41)42/h6-7,11,13-15,17-18H,3-5,8-10,12,16H2,1-2H3,(H,41,42)/t17-,18+/m0/s1
InChIKeyKSGPPZOECCZBSK-ZWKOTPCHSA-N
XLogP6.07
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 58657807) is 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid is C[C@@H]1CN(c2ncc(CC(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is KSGPPZOECCZBSK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C29H31ClF4N6O2/c1-17-5-3-4-8-40(17)28-36-24(20-6-7-23(31)22(30)13-20)14-25(37-28)39-10-9-38(16-18(39)2)27-21(29(32,33)34)11-19(15-35-27)12-26(41)42/h6-7,11,13-15,17-18H,3-5,8-10,12,16H2,1-2H3,(H,41,42)/t17-,18+/m0/s1.
What are the key properties of 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 607.05 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 58657807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).