1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea

C21H22F2N8O — CID 122598155

IUPAC1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(C)c1NC(=O)N[C@@H]1CN(C#N)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N8O/c1-12-19(14-7-25-29(2)8-14)28-30(3)20(12)27-21(32)26-18-10-31(11-24)9-15(18)13-4-5-16(22)17(23)6-13/h4-8,15,18H,9-10H2,1-3H3,(H2,26,27,32)/t15?,18-/m1/s1
InChIKeyATFQJPLNDSAHGN-KPMSDPLLSA-N
MW440.46 g/mol
LogP2.48
Rot. Bonds4

About 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea

1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 122598155) has the molecular formula C21H22F2N8O and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
PubChem CID122598155
Molecular FormulaC21H22F2N8O
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(C)c1NC(=O)N[C@@H]1CN(C#N)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N8O/c1-12-19(14-7-25-29(2)8-14)28-30(3)20(12)27-21(32)26-18-10-31(11-24)9-15(18)13-4-5-16(22)17(23)6-13/h4-8,15,18H,9-10H2,1-3H3,(H2,26,27,32)/t15?,18-/m1/s1
InChIKeyATFQJPLNDSAHGN-KPMSDPLLSA-N
XLogP2.48
TPSA103.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (CID 122598155) is 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(C)c1NC(=O)N[C@@H]1CN(C#N)CC1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The InChIKey is ATFQJPLNDSAHGN-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H22F2N8O/c1-12-19(14-7-25-29(2)8-14)28-30(3)20(12)27-21(32)26-18-10-31(11-24)9-15(18)13-4-5-16(22)17(23)6-13/h4-8,15,18H,9-10H2,1-3H3,(H2,26,27,32)/t15?,18-/m1/s1.
What are the key properties of 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 440.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 122598155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).