1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea

C32H33N7O2 — CID 137495225

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4cccnc4c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H33N7O2/c1-22-30(24-18-28-27(34-19-24)14-9-15-33-28)37-39(25-12-7-4-8-13-25)31(22)36-32(40)35-29-21-38(16-17-41-2)20-26(29)23-10-5-3-6-11-23/h3-15,18-19,26,29H,16-17,20-21H2,1-2H3,(H2,35,36,40)/t26-,29+/m0/s1
InChIKeyIHMWDICALJWMCX-LITSAYRRSA-N
MW547.66 g/mol
LogP5.03
Rot. Bonds8

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495225) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID137495225
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4cccnc4c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H33N7O2/c1-22-30(24-18-28-27(34-19-24)14-9-15-33-28)37-39(25-12-7-4-8-13-25)31(22)36-32(40)35-29-21-38(16-17-41-2)20-26(29)23-10-5-3-6-11-23/h3-15,18-19,26,29H,16-17,20-21H2,1-2H3,(H2,35,36,40)/t26-,29+/m0/s1
InChIKeyIHMWDICALJWMCX-LITSAYRRSA-N
XLogP5.03
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-ethyl-2-(2-methoxyethoxy)-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 137495123
1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 148775096
N-cyano-2-methoxy-5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 137495291
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 146550168
1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71015382
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495177
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-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 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) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4cccnc4c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is IHMWDICALJWMCX-LITSAYRRSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-22-30(24-18-28-27(34-19-24)14-9-15-33-28)37-39(25-12-7-4-8-13-25)31(22)36-32(40)35-29-21-38(16-17-41-2)20-26(29)23-10-5-3-6-11-23/h3-15,18-19,26,29H,16-17,20-21H2,1-2H3,(H2,35,36,40)/t26-,29+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 547.66 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).