2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol

C25H28F3N7O — CID 145444152

IUPAC2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIInChI=1S/C25H28F3N7O/c1-24(2,36)14-35-13-16(9-32-35)15-5-6-18-19(11-30-21(18)8-15)22-20(25(26,27)28)12-31-23(34-22)33-17-4-3-7-29-10-17/h5-6,8-9,11-13,17,29-30,36H,3-4,7,10,14H2,1-2H3,(H,31,33,34)/t17-/m0/s1
InChIKeyIZDUIVZZOXJQKT-KRWDZBQOSA-N
MW499.54 g/mol
LogP4.44
Rot. Bonds6

About 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol

2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 145444152) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol
PubChem CID145444152
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIInChI=1S/C25H28F3N7O/c1-24(2,36)14-35-13-16(9-32-35)15-5-6-18-19(11-30-21(18)8-15)22-20(25(26,27)28)12-31-23(34-22)33-17-4-3-7-29-10-17/h5-6,8-9,11-13,17,29-30,36H,3-4,7,10,14H2,1-2H3,(H,31,33,34)/t17-/m0/s1
InChIKeyIZDUIVZZOXJQKT-KRWDZBQOSA-N
XLogP4.44
TPSA103.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol (CID 145444152) is 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol is CC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1.
What is the InChIKey of 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is IZDUIVZZOXJQKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-24(2,36)14-35-13-16(9-32-35)15-5-6-18-19(11-30-21(18)8-15)22-20(25(26,27)28)12-31-23(34-22)33-17-4-3-7-29-10-17/h5-6,8-9,11-13,17,29-30,36H,3-4,7,10,14H2,1-2H3,(H,31,33,34)/t17-/m0/s1.
What are the key properties of 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol?
2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 499.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 145444152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).