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

C24H23ClFN7O — CID 121416511

IUPAC1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C24H23ClFN7O/c1-14-7-17(5-6-27-14)33-22-11-28-23(9-16(22)10-29-33)31-24(34)30-21-13-32(2)12-18(21)15-3-4-20(26)19(25)8-15/h3-11,18,21H,12-13H2,1-2H3,(H2,28,30,31,34)/t18-,21+/m1/s1
InChIKeyABHXHJDBRBXRDK-NQIIRXRSSA-N
MW479.95 g/mol
LogP4.14
Rot. Bonds4

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

1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416511) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416511
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccc(F)c(Cl)c4)ncc32)ccn1
InChIInChI=1S/C24H23ClFN7O/c1-14-7-17(5-6-27-14)33-22-11-28-23(9-16(22)10-29-33)31-24(34)30-21-13-32(2)12-18(21)15-3-4-20(26)19(25)8-15/h3-11,18,21H,12-13H2,1-2H3,(H2,28,30,31,34)/t18-,21+/m1/s1
InChIKeyABHXHJDBRBXRDK-NQIIRXRSSA-N
XLogP4.14
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416511) is 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccc(F)c(Cl)c4)ncc32)ccn1.
What is the InChIKey of 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is ABHXHJDBRBXRDK-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c1-14-7-17(5-6-27-14)33-22-11-28-23(9-16(22)10-29-33)31-24(34)30-21-13-32(2)12-18(21)15-3-4-20(26)19(25)8-15/h3-11,18,21H,12-13H2,1-2H3,(H2,28,30,31,34)/t18-,21+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 479.95 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).