1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C29H31F3N8O — CID 164776648

IUPAC1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41)
InChIKeyJZUUSAZTSGZZPV-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.24
Rot. Bonds6

About 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 164776648) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID164776648
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41)
InChIKeyJZUUSAZTSGZZPV-UHFFFAOYSA-N
XLogP5.24
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 164776648) is 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cc1nn(-c2cccnc2N)cc1-c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JZUUSAZTSGZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-19-24(18-40(37-19)26-4-3-11-34-27(26)33)20-5-8-22(9-6-20)35-28(41)36-23-10-7-21(25(16-23)29(30,31)32)17-39-14-12-38(2)13-15-39/h3-11,16,18H,12-15,17H2,1-2H3,(H2,33,34)(H2,35,36,41).
What are the key properties of 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 564.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164776648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).