2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C26H18F4N6O2 — CID 129021385

IUPAC2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)/t14-/m0/s1
InChIKeyKFUMLBPRQSNFIS-AWEZNQCLSA-N
MW522.46 g/mol
LogP5.34
Rot. Bonds5

About 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 129021385) has the molecular formula C26H18F4N6O2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID129021385
Molecular FormulaC26H18F4N6O2
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Name2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)/t14-/m0/s1
InChIKeyKFUMLBPRQSNFIS-AWEZNQCLSA-N
XLogP5.34
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 129021385) is 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is C[C@H](O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1.
What is the InChIKey of 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is KFUMLBPRQSNFIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)/t14-/m0/s1.
What are the key properties of 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 522.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[(1S)-1-hydroxyethyl]-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129021385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).