4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide

C27H32F2N6O3 — CID 118128708

IUPAC4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)N(C)C)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H32F2N6O3/c1-33(2)26(36)18-7-5-17(6-8-18)23-14-25(34(3)32-23)31-27(37)30-24-16-35(11-12-38-4)15-20(24)19-9-10-21(28)22(29)13-19/h5-10,13-14,20,24H,11-12,15-16H2,1-4H3,(H2,30,31,37)/t20-,24+/m0/s1
InChIKeyFXQZITDRGYEMKI-GBXCKJPGSA-N
MW526.59 g/mol
LogP3.30
Rot. Bonds8

About 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide

4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide (PubChem CID 118128708) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide
PubChem CID118128708
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)N(C)C)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H32F2N6O3/c1-33(2)26(36)18-7-5-17(6-8-18)23-14-25(34(3)32-23)31-27(37)30-24-16-35(11-12-38-4)15-20(24)19-9-10-21(28)22(29)13-19/h5-10,13-14,20,24H,11-12,15-16H2,1-4H3,(H2,30,31,37)/t20-,24+/m0/s1
InChIKeyFXQZITDRGYEMKI-GBXCKJPGSA-N
XLogP3.30
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide (CID 118128708) is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)N(C)C)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide?
The InChIKey is FXQZITDRGYEMKI-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-33(2)26(36)18-7-5-17(6-8-18)23-14-25(34(3)32-23)31-27(37)30-24-16-35(11-12-38-4)15-20(24)19-9-10-21(28)22(29)13-19/h5-10,13-14,20,24H,11-12,15-16H2,1-4H3,(H2,30,31,37)/t20-,24+/m0/s1.
What are the key properties of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide?
4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 526.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 118128708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).