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HBKAYFFKVXMZJO-UHFFFAOYSA-N

C17H18F3N5O2 — CID 137049175

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-methyl-4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C17H18F3N5O2/c1-9-12(15(27)24-6-5-10(8-24)17(18,19)20)7-21-25(9)16-22-13-4-2-3-11(13)14(26)23-16/h7,10H,2-6,8H2,1H3,(H,22,23,26)
InChIKeyHBKAYFFKVXMZJO-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.78
Rot. Bonds2

About HBKAYFFKVXMZJO-UHFFFAOYSA-N

HBKAYFFKVXMZJO-UHFFFAOYSA-N (PubChem CID 137049175) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[5-methyl-4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound NameHBKAYFFKVXMZJO-UHFFFAOYSA-N
PubChem CID137049175
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-[5-methyl-4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C17H18F3N5O2/c1-9-12(15(27)24-6-5-10(8-24)17(18,19)20)7-21-25(9)16-22-13-4-2-3-11(13)14(26)23-16/h7,10H,2-6,8H2,1H3,(H,22,23,26)
InChIKeyHBKAYFFKVXMZJO-UHFFFAOYSA-N
XLogP1.78
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of HBKAYFFKVXMZJO-UHFFFAOYSA-N?
The IUPAC name of HBKAYFFKVXMZJO-UHFFFAOYSA-N (CID 137049175) is 2-[5-methyl-4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for HBKAYFFKVXMZJO-UHFFFAOYSA-N?
The canonical SMILES for HBKAYFFKVXMZJO-UHFFFAOYSA-N is Cc1c(C(=O)N2CCC(C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of HBKAYFFKVXMZJO-UHFFFAOYSA-N?
The InChIKey is HBKAYFFKVXMZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-9-12(15(27)24-6-5-10(8-24)17(18,19)20)7-21-25(9)16-22-13-4-2-3-11(13)14(26)23-16/h7,10H,2-6,8H2,1H3,(H,22,23,26).
What are the key properties of HBKAYFFKVXMZJO-UHFFFAOYSA-N?
HBKAYFFKVXMZJO-UHFFFAOYSA-N has a molecular weight of 381.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for HBKAYFFKVXMZJO-UHFFFAOYSA-N is sourced from PubChem (CID 137049175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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