1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid

C37H38F5N7O5 — CID 118128510

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37F2N7O3.C2HF3O2/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25;3-2(4,5)1(6)7/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45);(H,6,7)/t29-,32+;/m0./s1
InChIKeyFKPVWVDIFYCKPN-KFQHOENESA-N
MW755.75 g/mol
LogP6.25
Rot. Bonds11

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 118128510) has the molecular formula C37H38F5N7O5 and a molecular weight of 755.75 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID118128510
Molecular FormulaC37H38F5N7O5
Molecular Weight755.75 g/mol
Exact Mass755.29
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37F2N7O3.C2HF3O2/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25;3-2(4,5)1(6)7/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45);(H,6,7)/t29-,32+;/m0./s1
InChIKeyFKPVWVDIFYCKPN-KFQHOENESA-N
XLogP6.25
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.75
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 12
CID 71041077
US10640495, Example I-639
CID 135230381
US10323022, Example 446
CID 71015432
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CID 71041214
US9896435, Example 6
CID 76284966
US9896435, Example 8
CID 76284968
US10640495, Example I-277
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US10640495, Example I-554
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US10640495, Example I-516
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US10640495, Example I-636
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US10323022, Example 244
CID 118128452
1-[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea
CID 77866757

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid (CID 118128510) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(Cc4ccc(OC)cc4)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FKPVWVDIFYCKPN-KFQHOENESA-N. The full InChI is InChI=1S/C35H37F2N7O3.C2HF3O2/c1-23-33(26-18-38-43(20-26)19-24-9-12-28(47-3)13-10-24)41-44(27-7-5-4-6-8-27)34(23)40-35(45)39-32-22-42(15-16-46-2)21-29(32)25-11-14-30(36)31(37)17-25;3-2(4,5)1(6)7/h4-14,17-18,20,29,32H,15-16,19,21-22H2,1-3H3,(H2,39,40,45);(H,6,7)/t29-,32+;/m0./s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 755.75 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118128510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).