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OZTYUUKHFRSKCQ-UHFFFAOYSA-N

C22H21F3N10O — CID 118875837

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

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36)
InChIKeyOZTYUUKHFRSKCQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP2.37
Rot. Bonds4

About OZTYUUKHFRSKCQ-UHFFFAOYSA-N

OZTYUUKHFRSKCQ-UHFFFAOYSA-N (PubChem CID 118875837) has the molecular formula C22H21F3N10O and a molecular weight of 498.47 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameOZTYUUKHFRSKCQ-UHFFFAOYSA-N
PubChem CID118875837
Molecular FormulaC22H21F3N10O
Molecular Weight498.47 g/mol
Exact Mass498.19
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36)
InChIKeyOZTYUUKHFRSKCQ-UHFFFAOYSA-N
XLogP2.37
TPSA172.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of OZTYUUKHFRSKCQ-UHFFFAOYSA-N?
The IUPAC name of OZTYUUKHFRSKCQ-UHFFFAOYSA-N (CID 118875837) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for OZTYUUKHFRSKCQ-UHFFFAOYSA-N?
The canonical SMILES for OZTYUUKHFRSKCQ-UHFFFAOYSA-N is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(C#N)ncc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of OZTYUUKHFRSKCQ-UHFFFAOYSA-N?
The InChIKey is OZTYUUKHFRSKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N10O/c1-21(28)4-7-35(8-5-21)14-3-2-6-29-19(14)34-20(36)17-18(27)31-11-13(32-17)16-12(22(23,24)25)10-30-15(9-26)33-16/h2-3,6,10-11H,4-5,7-8,28H2,1H3,(H2,27,31)(H,29,34,36).
What are the key properties of OZTYUUKHFRSKCQ-UHFFFAOYSA-N?
OZTYUUKHFRSKCQ-UHFFFAOYSA-N has a molecular weight of 498.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for OZTYUUKHFRSKCQ-UHFFFAOYSA-N is sourced from PubChem (CID 118875837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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