N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H21F4N5O3 — CID 137092956

IUPACN-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(O)cc2F)[nH]n1
InChIInChI=1S/C22H21F4N5O3/c1-12(11-34-2)27-21(29-20(33)13-3-5-14(6-4-13)22(24,25)26)28-19-10-18(30-31-19)16-8-7-15(32)9-17(16)23/h3-10,12,32H,11H2,1-2H3,(H3,27,28,29,30,31,33)/t12-/m0/s1
InChIKeyBMYRIGONCAONEQ-LBPRGKRZSA-N
MW479.43 g/mol
LogP4.17
Rot. Bonds6

About N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 137092956) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID137092956
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC NameN-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(O)cc2F)[nH]n1
InChIInChI=1S/C22H21F4N5O3/c1-12(11-34-2)27-21(29-20(33)13-3-5-14(6-4-13)22(24,25)26)28-19-10-18(30-31-19)16-8-7-15(32)9-17(16)23/h3-10,12,32H,11H2,1-2H3,(H3,27,28,29,30,31,33)/t12-/m0/s1
InChIKeyBMYRIGONCAONEQ-LBPRGKRZSA-N
XLogP4.17
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 137092956) is N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is COC[C@H](C)/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(O)cc2F)[nH]n1.
What is the InChIKey of N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BMYRIGONCAONEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-12(11-34-2)27-21(29-20(33)13-3-5-14(6-4-13)22(24,25)26)28-19-10-18(30-31-19)16-8-7-15(32)9-17(16)23/h3-10,12,32H,11H2,1-2H3,(H3,27,28,29,30,31,33)/t12-/m0/s1.
What are the key properties of N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 479.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 137092956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).