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

C27H29ClF3N7O2 — CID 66839033

IUPAC2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-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(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C27H29ClF3N7O2/c1-16-4-3-5-38(16)26-34-22(19-10-20(28)14-32-13-19)11-23(35-26)37-7-6-36(15-17(37)2)25-21(27(29,30)31)8-18(12-33-25)9-24(39)40/h8,10-14,16-17H,3-7,9,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1
InChIKeyHBUZIWFPHWFCTF-IRXDYDNUSA-N
MW576.02 g/mol
LogP4.94
Rot. Bonds6

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

2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 66839033) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID66839033
Molecular FormulaC27H29ClF3N7O2
Molecular Weight576.02 g/mol
Exact Mass575.20
IUPAC Name2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-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(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C27H29ClF3N7O2/c1-16-4-3-5-38(16)26-34-22(19-10-20(28)14-32-13-19)11-23(35-26)37-7-6-36(15-17(37)2)25-21(27(29,30)31)8-18(12-33-25)9-24(39)40/h8,10-14,16-17H,3-7,9,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1
InChIKeyHBUZIWFPHWFCTF-IRXDYDNUSA-N
XLogP4.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-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-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 66839033) is 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-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(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1.
What is the InChIKey of 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is HBUZIWFPHWFCTF-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-16-4-3-5-38(16)26-34-22(19-10-20(28)14-32-13-19)11-23(35-26)37-7-6-36(15-17(37)2)25-21(27(29,30)31)8-18(12-33-25)9-24(39)40/h8,10-14,16-17H,3-7,9,15H2,1-2H3,(H,39,40)/t16-,17-/m0/s1.
What are the key properties of 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 576.02 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-4-[6-(5-chloro-3-pyridinyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 66839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).