1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea

C23H22F2N6O2 — CID 123871702

IUPAC1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea
SMILESCOCCC(NC(=O)Nc1cc2[nH]nc(Nc3ccc(F)cc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N6O2/c1-33-11-10-19(14-2-4-15(24)5-3-14)28-23(32)29-21-12-20-18(13-26-21)22(31-30-20)27-17-8-6-16(25)7-9-17/h2-9,12-13,19H,10-11H2,1H3,(H2,27,30,31)(H2,26,28,29,32)
InChIKeyNPVOMHWMQQVBPA-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.88
Rot. Bonds8

About 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea

1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea (PubChem CID 123871702) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea
PubChem CID123871702
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea
SMILESCOCCC(NC(=O)Nc1cc2[nH]nc(Nc3ccc(F)cc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C23H22F2N6O2/c1-33-11-10-19(14-2-4-15(24)5-3-14)28-23(32)29-21-12-20-18(13-26-21)22(31-30-20)27-17-8-6-16(25)7-9-17/h2-9,12-13,19H,10-11H2,1H3,(H2,27,30,31)(H2,26,28,29,32)
InChIKeyNPVOMHWMQQVBPA-UHFFFAOYSA-N
XLogP4.88
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-1-phenylethyl)-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123543737
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(methylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381189
methyl N-[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395363
1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123255433
1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123499484
1-[3-[(6-fluoro-3-pyridinyl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381394
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381024
1-[3-(2-methoxyethylsulfanylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 135293185
2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395281
2-methoxy-N-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118271641
1-[1-(4-fluorophenyl)ethyl]-3-[3-(3-methoxyazetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123527581
1-[3-(azetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123521622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea?
The IUPAC name of 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea (CID 123871702) is 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea.
What is the SMILES notation for 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea?
The canonical SMILES for 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea is COCCC(NC(=O)Nc1cc2[nH]nc(Nc3ccc(F)cc3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea?
The InChIKey is NPVOMHWMQQVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-33-11-10-19(14-2-4-15(24)5-3-14)28-23(32)29-21-12-20-18(13-26-21)22(31-30-20)27-17-8-6-16(25)7-9-17/h2-9,12-13,19H,10-11H2,1H3,(H2,27,30,31)(H2,26,28,29,32).
What are the key properties of 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea?
1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea has a molecular weight of 452.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-fluorophenyl)-3-methoxypropyl]urea is sourced from PubChem (CID 123871702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).