1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea

C21H17F3N6O — CID 71555389

IUPAC1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)C(F)(F)F)ncc23)ccn1
InChIInChI=1S/C21H17F3N6O/c1-12-9-14(7-8-25-12)18-15-11-26-17(10-16(15)29-30-18)27-20(31)28-19(21(22,23)24)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,29,30)(H2,26,27,28,31)/t19-/m1/s1
InChIKeyJKVYEWVDMOKPKV-LJQANCHMSA-N
MW426.40 g/mol
LogP4.75
Rot. Bonds4

About 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea

1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea (PubChem CID 71555389) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
PubChem CID71555389
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)C(F)(F)F)ncc23)ccn1
InChIInChI=1S/C21H17F3N6O/c1-12-9-14(7-8-25-12)18-15-11-26-17(10-16(15)29-30-18)27-20(31)28-19(21(22,23)24)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,29,30)(H2,26,27,28,31)/t19-/m1/s1
InChIKeyJKVYEWVDMOKPKV-LJQANCHMSA-N
XLogP4.75
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The IUPAC name of 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea (CID 71555389) is 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea is Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)C(F)(F)F)ncc23)ccn1.
What is the InChIKey of 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
The InChIKey is JKVYEWVDMOKPKV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-12-9-14(7-8-25-12)18-15-11-26-17(10-16(15)29-30-18)27-20(31)28-19(21(22,23)24)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,29,30)(H2,26,27,28,31)/t19-/m1/s1.
What are the key properties of 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea?
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea has a molecular weight of 426.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea is sourced from PubChem (CID 71555389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).