1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea

C25H31FN6O — CID 68521651

IUPAC1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)C1CCNCC1
InChIInChI=1S/C25H31FN6O/c1-3-32(17-18-5-4-6-21(26)13-18)25(33)30-23-8-7-19(20-15-28-29-16-20)14-24(23)31(2)22-9-11-27-12-10-22/h4-8,13-16,22,27H,3,9-12,17H2,1-2H3,(H,28,29)(H,30,33)
InChIKeySXGZUNFLYXXVFV-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.46
Rot. Bonds7

About 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea

1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68521651) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68521651
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)C1CCNCC1
InChIInChI=1S/C25H31FN6O/c1-3-32(17-18-5-4-6-21(26)13-18)25(33)30-23-8-7-19(20-15-28-29-16-20)14-24(23)31(2)22-9-11-27-12-10-22/h4-8,13-16,22,27H,3,9-12,17H2,1-2H3,(H,28,29)(H,30,33)
InChIKeySXGZUNFLYXXVFV-UHFFFAOYSA-N
XLogP4.46
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea (CID 68521651) is 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea is CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)C1CCNCC1.
What is the InChIKey of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is SXGZUNFLYXXVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-3-32(17-18-5-4-6-21(26)13-18)25(33)30-23-8-7-19(20-15-28-29-16-20)14-24(23)31(2)22-9-11-27-12-10-22/h4-8,13-16,22,27H,3,9-12,17H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea?
1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 450.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[2-[methyl(piperidin-4-yl)amino]-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68521651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).