1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea

C24H29F2N7O2 — CID 118128567

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)cn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H29F2N7O2/c1-14-10-28-20(11-27-14)22-15(2)23(32(3)31-22)30-24(34)29-21-13-33(7-8-35-4)12-17(21)16-5-6-18(25)19(26)9-16/h5-6,9-11,17,21H,7-8,12-13H2,1-4H3,(H2,29,30,34)/t17-,21+/m0/s1
InChIKeyNRHYOBITJVVJAJ-LAUBAEHRSA-N
MW485.54 g/mol
LogP3.01
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea (PubChem CID 118128567) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
PubChem CID118128567
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)cn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H29F2N7O2/c1-14-10-28-20(11-27-14)22-15(2)23(32(3)31-22)30-24(34)29-21-13-33(7-8-35-4)12-17(21)16-5-6-18(25)19(26)9-16/h5-6,9-11,17,21H,7-8,12-13H2,1-4H3,(H2,29,30,34)/t17-,21+/m0/s1
InChIKeyNRHYOBITJVVJAJ-LAUBAEHRSA-N
XLogP3.01
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea (CID 118128567) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)cn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?
The InChIKey is NRHYOBITJVVJAJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-14-10-28-20(11-27-14)22-15(2)23(32(3)31-22)30-24(34)29-21-13-33(7-8-35-4)12-17(21)16-5-6-18(25)19(26)9-16/h5-6,9-11,17,21H,7-8,12-13H2,1-4H3,(H2,29,30,34)/t17-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea has a molecular weight of 485.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1,4-dimethyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 118128567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).