N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C24H20F3N7O — CID 45111182

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N7O/c25-24(26,27)16-4-1-3-15(11-16)22(35)29-17-5-2-6-18(12-17)30-23-28-10-9-20(32-23)31-21-13-19(33-34-21)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,35)(H3,28,30,31,32,33,34)
InChIKeyCLQJPSBGQRXGFC-UHFFFAOYSA-N
MW479.47 g/mol
LogP5.84
Rot. Bonds7

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 45111182) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID45111182
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N7O/c25-24(26,27)16-4-1-3-15(11-16)22(35)29-17-5-2-6-18(12-17)30-23-28-10-9-20(32-23)31-21-13-19(33-34-21)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,35)(H3,28,30,31,32,33,34)
InChIKeyCLQJPSBGQRXGFC-UHFFFAOYSA-N
XLogP5.84
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 45111182) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CLQJPSBGQRXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c25-24(26,27)16-4-1-3-15(11-16)22(35)29-17-5-2-6-18(12-17)30-23-28-10-9-20(32-23)31-21-13-19(33-34-21)14-7-8-14/h1-6,9-14H,7-8H2,(H,29,35)(H3,28,30,31,32,33,34).
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 479.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45111182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).