(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one

C27H29F3N4O2S — CID 59603836

IUPAC(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one
SMILESCC(C)[C@@H](CC(=O)c1cc(-c2cnn3cc(-c4ccc(CCC(C)(C)O)nc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C27H29F3N4O2S/c1-16(2)22(27(28,29)30)10-23(35)24-9-18(15-37-24)21-13-33-34-14-19(12-32-25(21)34)17-5-6-20(31-11-17)7-8-26(3,4)36/h5-6,9,11-16,22,36H,7-8,10H2,1-4H3/t22-/m1/s1
InChIKeyJNVVEIVZRPQPQO-JOCHJYFZSA-N
MW530.62 g/mol
LogP6.63
Rot. Bonds9

About (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one

(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one (PubChem CID 59603836) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one
PubChem CID59603836
Molecular FormulaC27H29F3N4O2S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one
SMILESCC(C)[C@@H](CC(=O)c1cc(-c2cnn3cc(-c4ccc(CCC(C)(C)O)nc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C27H29F3N4O2S/c1-16(2)22(27(28,29)30)10-23(35)24-9-18(15-37-24)21-13-33-34-14-19(12-32-25(21)34)17-5-6-20(31-11-17)7-8-26(3,4)36/h5-6,9,11-16,22,36H,7-8,10H2,1-4H3/t22-/m1/s1
InChIKeyJNVVEIVZRPQPQO-JOCHJYFZSA-N
XLogP6.63
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one (CID 59603836) is (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one is CC(C)[C@@H](CC(=O)c1cc(-c2cnn3cc(-c4ccc(CCC(C)(C)O)nc4)cnc23)cs1)C(F)(F)F.
What is the InChIKey of (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one?
The InChIKey is JNVVEIVZRPQPQO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-16(2)22(27(28,29)30)10-23(35)24-9-18(15-37-24)21-13-33-34-14-19(12-32-25(21)34)17-5-6-20(31-11-17)7-8-26(3,4)36/h5-6,9,11-16,22,36H,7-8,10H2,1-4H3/t22-/m1/s1.
What are the key properties of (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one?
(3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one has a molecular weight of 530.62 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[6-[6-(3-hydroxy-3-methylbutyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]-4-methyl-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 59603836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).