(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

C21H22F3N7O — CID 162163313

IUPAC(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22F3N7O/c1-12-18-19(30(3)13(2)20(32)29-18)28-17(27-12)7-5-15-9-26-31(11-15)10-14-4-6-16(25-8-14)21(22,23)24/h4,6,8-9,11,13H,5,7,10H2,1-3H3,(H,29,32)/t13-/m0/s1
InChIKeyZMUBQABUJZSHAF-ZDUSSCGKSA-N
MW445.45 g/mol
LogP3.01
Rot. Bonds5

About (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (PubChem CID 162163313) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
PubChem CID162163313
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22F3N7O/c1-12-18-19(30(3)13(2)20(32)29-18)28-17(27-12)7-5-15-9-26-31(11-15)10-14-4-6-16(25-8-14)21(22,23)24/h4,6,8-9,11,13H,5,7,10H2,1-3H3,(H,29,32)/t13-/m0/s1
InChIKeyZMUBQABUJZSHAF-ZDUSSCGKSA-N
XLogP3.01
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (CID 162163313) is (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is Cc1nc(CCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The InChIKey is ZMUBQABUJZSHAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-12-18-19(30(3)13(2)20(32)29-18)28-17(27-12)7-5-15-9-26-31(11-15)10-14-4-6-16(25-8-14)21(22,23)24/h4,6,8-9,11,13H,5,7,10H2,1-3H3,(H,29,32)/t13-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one has a molecular weight of 445.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 162163313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).