1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C21H18ClFN6O — CID 121416564

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C21H18ClFN6O/c1-12-7-16(5-6-24-12)29-19-11-25-20(9-15(19)10-26-29)28-21(30)27-13(2)14-3-4-18(23)17(22)8-14/h3-11,13H,1-2H3,(H2,25,27,28,30)/t13-/m1/s1
InChIKeyNEYXDTVJNDINEB-CYBMUJFWSA-N
MW424.87 g/mol
LogP4.80
Rot. Bonds4

About 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416564) 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-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416564
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C21H18ClFN6O/c1-12-7-16(5-6-24-12)29-19-11-25-20(9-15(19)10-26-29)28-21(30)27-13(2)14-3-4-18(23)17(22)8-14/h3-11,13H,1-2H3,(H2,25,27,28,30)/t13-/m1/s1
InChIKeyNEYXDTVJNDINEB-CYBMUJFWSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416564) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccc(F)c(Cl)c4)ncc32)ccn1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is NEYXDTVJNDINEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-12-7-16(5-6-24-12)29-19-11-25-20(9-15(19)10-26-29)28-21(30)27-13(2)14-3-4-18(23)17(22)8-14/h3-11,13H,1-2H3,(H2,25,27,28,30)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 424.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).