1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea

C23H21F2N5O — CID 122445741

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
SMILESC[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyAPTPILZYBXXSLI-HNNXBMFYSA-N
MW421.45 g/mol
LogP4.32
Rot. Bonds6

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea (PubChem CID 122445741) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
PubChem CID122445741
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
SMILESC[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
InChIKeyAPTPILZYBXXSLI-HNNXBMFYSA-N
XLogP4.32
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea (CID 122445741) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea is C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea?
The InChIKey is APTPILZYBXXSLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea has a molecular weight of 421.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea is sourced from PubChem (CID 122445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).