N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C26H30F4N8O2 — CID 137377417

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(C(F)(F)F)[nH]n2)C[C@H](C)N1C
InChIInChI=1S/C26H30F4N8O2/c1-15-13-38(14-16(2)36(15)3)22-9-19(27)18(17-11-31-25(32-12-17)37-4-6-40-7-5-37)8-20(22)33-24(39)21-10-23(35-34-21)26(28,29)30/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,33,39)(H,34,35)/t15-,16+
InChIKeyBEASIILOZQAPMV-IYBDPMFKSA-N
MW562.57 g/mol
LogP3.64
Rot. Bonds5

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 137377417) has the molecular formula C26H30F4N8O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID137377417
Molecular FormulaC26H30F4N8O2
Molecular Weight562.57 g/mol
Exact Mass562.24
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(C(F)(F)F)[nH]n2)C[C@H](C)N1C
InChIInChI=1S/C26H30F4N8O2/c1-15-13-38(14-16(2)36(15)3)22-9-19(27)18(17-11-31-25(32-12-17)37-4-6-40-7-5-37)8-20(22)33-24(39)21-10-23(35-34-21)26(28,29)30/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,33,39)(H,34,35)/t15-,16+
InChIKeyBEASIILOZQAPMV-IYBDPMFKSA-N
XLogP3.64
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 137377417) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(C(F)(F)F)[nH]n2)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is BEASIILOZQAPMV-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H30F4N8O2/c1-15-13-38(14-16(2)36(15)3)22-9-19(27)18(17-11-31-25(32-12-17)37-4-6-40-7-5-37)8-20(22)33-24(39)21-10-23(35-34-21)26(28,29)30/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,33,39)(H,34,35)/t15-,16+.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 137377417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).