1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea

C23H21F2N5O3 — CID 118184016

IUPAC1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O3/c1-12(32)21(13-2-6-15(24)7-3-13)28-23(33)27-19-10-17-20(18(11-31)26-19)22(30-29-17)14-4-8-16(25)9-5-14/h2-10,12,21,31-32H,11H2,1H3,(H,29,30)(H2,26,27,28,33)/t12-,21-/m1/s1
InChIKeyXJEHVZJXGZAOSS-XUSGNXJCSA-N
MW453.45 g/mol
LogP3.64
Rot. Bonds6

About 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea

1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 118184016) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID118184016
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O3/c1-12(32)21(13-2-6-15(24)7-3-13)28-23(33)27-19-10-17-20(18(11-31)26-19)22(30-29-17)14-4-8-16(25)9-5-14/h2-10,12,21,31-32H,11H2,1H3,(H,29,30)(H2,26,27,28,33)/t12-,21-/m1/s1
InChIKeyXJEHVZJXGZAOSS-XUSGNXJCSA-N
XLogP3.64
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea with MolForge

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Related Compounds

(S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
CID 56833308
Ac-430
CID 46892373
(R)-(4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
CID 56833309
ERK-IN-2 (free base)
CID 145925680
1-(2-hydroxy-1-phenylethyl)-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555248
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555318
1-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555391
1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea
CID 73425565
(R)-1-(3-amino-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
CID 73504799
1-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-3-(4-methyl-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 73505018
1-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-3-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 73505019
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 73506498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 118184016) is 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is XJEHVZJXGZAOSS-XUSGNXJCSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-12(32)21(13-2-6-15(24)7-3-13)28-23(33)27-19-10-17-20(18(11-31)26-19)22(30-29-17)14-4-8-16(25)9-5-14/h2-10,12,21,31-32H,11H2,1H3,(H,29,30)(H2,26,27,28,33)/t12-,21-/m1/s1.
What are the key properties of 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 453.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 118184016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).