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LZJPELDTDNLKQH-UHFFFAOYSA-N

C22H20F3N7O2 — CID 151027623

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

IUPAC2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3(C#N)CC3)c2)n1
InChIInChI=1S/C22H20F3N7O2/c1-12-2-3-14(21(34,19(28)33)22(23,24)25)6-15(12)16-8-29-18(27)17(31-16)13-7-30-32(9-13)11-20(10-26)4-5-20/h2-3,6-9,34H,4-5,11H2,1H3,(H2,27,29)(H2,28,33)
InChIKeyLZJPELDTDNLKQH-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.44
Rot. Bonds6

About LZJPELDTDNLKQH-UHFFFAOYSA-N

LZJPELDTDNLKQH-UHFFFAOYSA-N (PubChem CID 151027623) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound NameLZJPELDTDNLKQH-UHFFFAOYSA-N
PubChem CID151027623
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3(C#N)CC3)c2)n1
InChIInChI=1S/C22H20F3N7O2/c1-12-2-3-14(21(34,19(28)33)22(23,24)25)6-15(12)16-8-29-18(27)17(31-16)13-7-30-32(9-13)11-20(10-26)4-5-20/h2-3,6-9,34H,4-5,11H2,1H3,(H2,27,29)(H2,28,33)
InChIKeyLZJPELDTDNLKQH-UHFFFAOYSA-N
XLogP2.44
TPSA156.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of LZJPELDTDNLKQH-UHFFFAOYSA-N?
The IUPAC name of LZJPELDTDNLKQH-UHFFFAOYSA-N (CID 151027623) is 2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for LZJPELDTDNLKQH-UHFFFAOYSA-N?
The canonical SMILES for LZJPELDTDNLKQH-UHFFFAOYSA-N is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3(C#N)CC3)c2)n1.
What is the InChIKey of LZJPELDTDNLKQH-UHFFFAOYSA-N?
The InChIKey is LZJPELDTDNLKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12-2-3-14(21(34,19(28)33)22(23,24)25)6-15(12)16-8-29-18(27)17(31-16)13-7-30-32(9-13)11-20(10-26)4-5-20/h2-3,6-9,34H,4-5,11H2,1H3,(H2,27,29)(H2,28,33).
What are the key properties of LZJPELDTDNLKQH-UHFFFAOYSA-N?
LZJPELDTDNLKQH-UHFFFAOYSA-N has a molecular weight of 471.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for LZJPELDTDNLKQH-UHFFFAOYSA-N is sourced from PubChem (CID 151027623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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