1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C23H22FN7O2 — CID 121416617

IUPAC1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C23H22FN7O2/c1-14-8-17(6-7-26-14)31-20-12-27-22(9-15(20)10-28-31)30-23(32)29-19-11-25-13-21(19)33-18-4-2-16(24)3-5-18/h2-10,12,19,21,25H,11,13H2,1H3,(H2,27,29,30,32)/t19-,21-/m0/s1
InChIKeyHWNSCWUQRVNIQA-FPOVZHCZSA-N
MW447.47 g/mol
LogP2.80
Rot. Bonds5

About 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416617) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416617
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C23H22FN7O2/c1-14-8-17(6-7-26-14)31-20-12-27-22(9-15(20)10-28-31)30-23(32)29-19-11-25-13-21(19)33-18-4-2-16(24)3-5-18/h2-10,12,19,21,25H,11,13H2,1H3,(H2,27,29,30,32)/t19-,21-/m0/s1
InChIKeyHWNSCWUQRVNIQA-FPOVZHCZSA-N
XLogP2.80
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 18406917
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CID 71555167
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CID 46197661
1-[3-Tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
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CID 46197770
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46197773

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416617) is 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is HWNSCWUQRVNIQA-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14-8-17(6-7-26-14)31-20-12-27-22(9-15(20)10-28-31)30-23(32)29-19-11-25-13-21(19)33-18-4-2-16(24)3-5-18/h2-10,12,19,21,25H,11,13H2,1H3,(H2,27,29,30,32)/t19-,21-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 447.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).