N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

C38H48N8O3 — CID 155279790

IUPACN-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccccc4)c3C)ccn2)CC1
InChIInChI=1S/C38H48N8O3/c1-5-45-21-17-29(18-22-45)40-37(47)33-24-28(16-20-39-33)34-26(2)36(46(43-34)30-14-10-7-11-15-30)42-38(48)41-32-25-31(19-23-49-4)44(3)35(32)27-12-8-6-9-13-27/h6-16,20,24,29,31-32,35H,5,17-19,21-23,25H2,1-4H3,(H,40,47)(H2,41,42,48)/t31-,32-,35+/m1/s1
InChIKeyVGNJBWHXSTYCLX-FAJRIDIVSA-N
MW664.86 g/mol
LogP5.43
Rot. Bonds11

About N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 155279790) has the molecular formula C38H48N8O3 and a molecular weight of 664.86 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
PubChem CID155279790
Molecular FormulaC38H48N8O3
Molecular Weight664.86 g/mol
Exact Mass664.38
IUPAC NameN-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccccc4)c3C)ccn2)CC1
InChIInChI=1S/C38H48N8O3/c1-5-45-21-17-29(18-22-45)40-37(47)33-24-28(16-20-39-33)34-26(2)36(46(43-34)30-14-10-7-11-15-30)42-38(48)41-32-25-31(19-23-49-4)44(3)35(32)27-12-8-6-9-13-27/h6-16,20,24,29,31-32,35H,5,17-19,21-23,25H2,1-4H3,(H,40,47)(H2,41,42,48)/t31-,32-,35+/m1/s1
InChIKeyVGNJBWHXSTYCLX-FAJRIDIVSA-N
XLogP5.43
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495101
N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
CID 137495283
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355256
1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
CID 158933620
4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-hydroxypyridine-2-carboxamide
CID 137301394
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
CID 130355253
methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248
N-cyclopropyl-3-fluoro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
CID 135230393
1-[(1R,2S,4S)-2-(2-fluoro-4-pyridinyl)-4-(2-methoxyethyl)cyclopentyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495130
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 137495225
5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N,3-dimethylpyridine-2-carboxamide
CID 137495236

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (CID 155279790) is N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is CCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)N(C)[C@H]4c4ccccc4)c3C)ccn2)CC1.
What is the InChIKey of N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The InChIKey is VGNJBWHXSTYCLX-FAJRIDIVSA-N. The full InChI is InChI=1S/C38H48N8O3/c1-5-45-21-17-29(18-22-45)40-37(47)33-24-28(16-20-39-33)34-26(2)36(46(43-34)30-14-10-7-11-15-30)42-38(48)41-32-25-31(19-23-49-4)44(3)35(32)27-12-8-6-9-13-27/h6-16,20,24,29,31-32,35H,5,17-19,21-23,25H2,1-4H3,(H,40,47)(H2,41,42,48)/t31-,32-,35+/m1/s1.
What are the key properties of N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 664.86 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155279790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).