N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

C27H34N4O2 — CID 118003392

IUPACN-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCCc1n[nH]c(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)c1C
InChIInChI=1S/C27H34N4O2/c1-4-23-18(2)25(30-29-23)17-31(3)27(33)21-12-10-19(11-13-21)16-22-14-15-24(28-22)26(32)20-8-6-5-7-9-20/h5-13,22,24,26,28,32H,4,14-17H2,1-3H3,(H,29,30)/t22-,24+,26+/m0/s1
InChIKeyLKOMXCPOLSKIJI-GGBSJPMNSA-N
MW446.60 g/mol
LogP3.95
Rot. Bonds8

About N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (PubChem CID 118003392) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
PubChem CID118003392
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCCc1n[nH]c(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)c1C
InChIInChI=1S/C27H34N4O2/c1-4-23-18(2)25(30-29-23)17-31(3)27(33)21-12-10-19(11-13-21)16-22-14-15-24(28-22)26(32)20-8-6-5-7-9-20/h5-13,22,24,26,28,32H,4,14-17H2,1-3H3,(H,29,30)/t22-,24+,26+/m0/s1
InChIKeyLKOMXCPOLSKIJI-GGBSJPMNSA-N
XLogP3.95
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
CID 163777433
N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 50996053
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767
N-[(6-amino-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 70656079
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide
CID 123572605
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 137147765
[(2R)-5-[(4-aminophenyl)methyl]pyrrolidin-2-yl]-phenylmethanol
CID 144715838
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 50997467
(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
CID 146321118
4-[2-[(2S,5S)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]ethyl]phenol
CID 70060548
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 67972238
8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 77441310

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (CID 118003392) is N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is CCc1n[nH]c(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)c1C.
What is the InChIKey of N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is LKOMXCPOLSKIJI-GGBSJPMNSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-23-18(2)25(30-29-23)17-31(3)27(33)21-12-10-19(11-13-21)16-22-14-15-24(28-22)26(32)20-8-6-5-7-9-20/h5-13,22,24,26,28,32H,4,14-17H2,1-3H3,(H,29,30)/t22-,24+,26+/m0/s1.
What are the key properties of N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 446.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 118003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).