N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C24H28FN7O2 — CID 126625816

IUPACN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCOC[C@H](C)/N=C(/NC(=O)c1ccnc(N2CCCC2)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C24H28FN7O2/c1-16(15-34-2)27-24(28-21-14-20(30-31-21)17-5-7-19(25)8-6-17)29-23(33)18-9-10-26-22(13-18)32-11-3-4-12-32/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H3,27,28,29,30,31,33)/t16-/m0/s1
InChIKeyYNJOPRYMLMXYJJ-INIZCTEOSA-N
MW465.53 g/mol
LogP3.44
Rot. Bonds7

About N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 126625816) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID126625816
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC NameN-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCOC[C@H](C)/N=C(/NC(=O)c1ccnc(N2CCCC2)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C24H28FN7O2/c1-16(15-34-2)27-24(28-21-14-20(30-31-21)17-5-7-19(25)8-6-17)29-23(33)18-9-10-26-22(13-18)32-11-3-4-12-32/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H3,27,28,29,30,31,33)/t16-/m0/s1
InChIKeyYNJOPRYMLMXYJJ-INIZCTEOSA-N
XLogP3.44
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 109165662
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 126625816) is N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is COC[C@H](C)/N=C(/NC(=O)c1ccnc(N2CCCC2)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is YNJOPRYMLMXYJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-16(15-34-2)27-24(28-21-14-20(30-31-21)17-5-7-19(25)8-6-17)29-23(33)18-9-10-26-22(13-18)32-11-3-4-12-32/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H3,27,28,29,30,31,33)/t16-/m0/s1.
What are the key properties of N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 126625816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).