1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea

C21H24FN5O2 — CID 121471121

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
SMILESCOc1ccc(C[C@@H](NC(=O)N[C@@H]2CNC[C@@H]2F)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24FN5O2/c1-29-14-8-6-13(7-9-14)10-18(20-24-16-4-2-3-5-17(16)25-20)26-21(28)27-19-12-23-11-15(19)22/h2-9,15,18-19,23H,10-12H2,1H3,(H,24,25)(H2,26,27,28)/t15-,18+,19+/m0/s1
InChIKeyVHXTVTXOINTABS-KFKAGJAMSA-N
MW397.45 g/mol
LogP2.46
Rot. Bonds6

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea (PubChem CID 121471121) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
PubChem CID121471121
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
SMILESCOc1ccc(C[C@@H](NC(=O)N[C@@H]2CNC[C@@H]2F)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24FN5O2/c1-29-14-8-6-13(7-9-14)10-18(20-24-16-4-2-3-5-17(16)25-20)26-21(28)27-19-12-23-11-15(19)22/h2-9,15,18-19,23H,10-12H2,1H3,(H,24,25)(H2,26,27,28)/t15-,18+,19+/m0/s1
InChIKeyVHXTVTXOINTABS-KFKAGJAMSA-N
XLogP2.46
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea (CID 121471121) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea is COc1ccc(C[C@@H](NC(=O)N[C@@H]2CNC[C@@H]2F)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea?
The InChIKey is VHXTVTXOINTABS-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-29-14-8-6-13(7-9-14)10-18(20-24-16-4-2-3-5-17(16)25-20)26-21(28)27-19-12-23-11-15(19)22/h2-9,15,18-19,23H,10-12H2,1H3,(H,24,25)(H2,26,27,28)/t15-,18+,19+/m0/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea has a molecular weight of 397.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea is sourced from PubChem (CID 121471121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).