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

C21H18ClFN6O — CID 71554733

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc23)ccn1
InChIInChI=1S/C21H18ClFN6O/c1-11-7-14(5-6-24-11)20-15-10-25-19(9-18(15)28-29-20)27-21(30)26-12(2)13-3-4-17(23)16(22)8-13/h3-10,12H,1-2H3,(H,28,29)(H2,25,26,27,30)/t12-/m1/s1
InChIKeyAHBGIJMOFOCQQQ-GFCCVEGCSA-N
MW424.87 g/mol
LogP5.00
Rot. Bonds4

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

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71554733) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71554733
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc23)ccn1
InChIInChI=1S/C21H18ClFN6O/c1-11-7-14(5-6-24-11)20-15-10-25-19(9-18(15)28-29-20)27-21(30)26-12(2)13-3-4-17(23)16(22)8-13/h3-10,12H,1-2H3,(H,28,29)(H2,25,26,27,30)/t12-/m1/s1
InChIKeyAHBGIJMOFOCQQQ-GFCCVEGCSA-N
XLogP5.00
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71554733) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc23)ccn1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is AHBGIJMOFOCQQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-11-7-14(5-6-24-11)20-15-10-25-19(9-18(15)28-29-20)27-21(30)26-12(2)13-3-4-17(23)16(22)8-13/h3-10,12H,1-2H3,(H,28,29)(H2,25,26,27,30)/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 424.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71554733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).