(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C22H20F3N5O2 — CID 154636054

IUPAC(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1c[nH]c(-c2cnn(C[C@@H](C)O)c2C(F)(F)F)c1-c1ccncn1
InChIInChI=1S/C22H20F3N5O2/c1-13(31)11-30-21(22(23,24)25)16(10-29-30)20-19(17-7-8-26-12-28-17)15(9-27-20)14-5-3-4-6-18(14)32-2/h3-10,12-13,27,31H,11H2,1-2H3/t13-/m1/s1
InChIKeyKIEHWVPVQHEJRD-CYBMUJFWSA-N
MW443.43 g/mol
LogP4.41
Rot. Bonds6

About (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154636054) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID154636054
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCOc1ccccc1-c1c[nH]c(-c2cnn(C[C@@H](C)O)c2C(F)(F)F)c1-c1ccncn1
InChIInChI=1S/C22H20F3N5O2/c1-13(31)11-30-21(22(23,24)25)16(10-29-30)20-19(17-7-8-26-12-28-17)15(9-27-20)14-5-3-4-6-18(14)32-2/h3-10,12-13,27,31H,11H2,1-2H3/t13-/m1/s1
InChIKeyKIEHWVPVQHEJRD-CYBMUJFWSA-N
XLogP4.41
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Trk-IN-6
CID 155668394
(2S)-1-[[4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 57856282
N-(2-methoxyphenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548650
2-[1-(difluoromethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548653
4-(1-methylpyrazol-4-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390855
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 46998820
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine
CID 16188137
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine
CID 16191731
4-[[6-[3-(3-Methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 118706422
(2S)-1-[[6-[3-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
CID 118706423
4-[[6-[5-(3-Methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 118706426
(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
CID 118706427

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154636054) is (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is COc1ccccc1-c1c[nH]c(-c2cnn(C[C@@H](C)O)c2C(F)(F)F)c1-c1ccncn1.
What is the InChIKey of (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is KIEHWVPVQHEJRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13(31)11-30-21(22(23,24)25)16(10-29-30)20-19(17-7-8-26-12-28-17)15(9-27-20)14-5-3-4-6-18(14)32-2/h3-10,12-13,27,31H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 443.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-(2-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154636054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).