1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H28F2N6O3 — CID 139302697

IUPAC1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)NC2=C(C#N)C(OC)NN2c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H28F2N6O3/c1-35-11-10-32-14-19(16-8-9-20(26)21(27)12-16)22(15-32)29-25(34)30-23-18(13-28)24(36-2)31-33(23)17-6-4-3-5-7-17/h3-9,12,19,22,24,31H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,22+,24?/m0/s1
InChIKeyIFVLAJLAITUACC-VBLFYTBKSA-N
MW498.53 g/mol
LogP2.41
Rot. Bonds8

About 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 139302697) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID139302697
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)NC2=C(C#N)C(OC)NN2c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H28F2N6O3/c1-35-11-10-32-14-19(16-8-9-20(26)21(27)12-16)22(15-32)29-25(34)30-23-18(13-28)24(36-2)31-33(23)17-6-4-3-5-7-17/h3-9,12,19,22,24,31H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,22+,24?/m0/s1
InChIKeyIFVLAJLAITUACC-VBLFYTBKSA-N
XLogP2.41
TPSA101.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

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CID 77867131
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CID 77867137
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CID 77867128
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CID 77867136
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CID 123215082
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CID 123440963
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CID 126548293
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CID 129080552
CID 129080552

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 139302697) is 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)NC2=C(C#N)C(OC)NN2c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is IFVLAJLAITUACC-VBLFYTBKSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-35-11-10-32-14-19(16-8-9-20(26)21(27)12-16)22(15-32)29-25(34)30-23-18(13-28)24(36-2)31-33(23)17-6-4-3-5-7-17/h3-9,12,19,22,24,31H,10-11,14-15H2,1-2H3,(H2,29,30,34)/t19-,22+,24?/m0/s1.
What are the key properties of 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 498.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-5-methoxy-2-phenyl-1,5-dihydropyrazol-3-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 139302697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).