[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]methanol

C26H29ClF3N7O — CID 59168348

IUPAC[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]methanol
SMILESC[C@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyONQFXIZNIDVXFH-IRXDYDNUSA-N
MW548.01 g/mol
LogP4.80
Rot. Bonds5

About [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]methanol

[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]methanol (PubChem CID 59168348) has the molecular formula C26H29ClF3N7O and a molecular weight of 548.01 g/mol. Its IUPAC name is [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]methanol.

Molecular Properties

Compound Name[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]methanol
PubChem CID59168348
Molecular FormulaC26H29ClF3N7O
Molecular Weight548.01 g/mol
Exact Mass547.21
IUPAC Name[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]methanol
SMILESC[C@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyONQFXIZNIDVXFH-IRXDYDNUSA-N
XLogP4.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methanol?
The IUPAC name of [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]methanol (CID 59168348) is [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]methanol.
What is the SMILES notation for [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]methanol?
The canonical SMILES for [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]methanol is C[C@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCC[C@@H]2C)n1.
What is the InChIKey of [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]methanol?
The InChIKey is ONQFXIZNIDVXFH-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29ClF3N7O/c1-16-4-3-5-37(16)25-33-22(19-9-20(27)13-31-12-19)10-23(34-25)36-7-6-35(14-17(36)2)24-21(26(28,29)30)8-18(15-38)11-32-24/h8-13,16-17,38H,3-7,14-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [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]methanol?
[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]methanol has a molecular weight of 548.01 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methanol is sourced from PubChem (CID 59168348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).