1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea

C23H26F2N6O2 — CID 71040987

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H26F2N6O2/c1-30-22(12-20(29-30)15-5-7-26-8-6-15)28-23(32)27-21-14-31(9-10-33-2)13-17(21)16-3-4-18(24)19(25)11-16/h3-8,11-12,17,21H,9-10,13-14H2,1-2H3,(H2,27,28,32)/t17-,21+/m0/s1
InChIKeyKSDXWZIGUILJGQ-LAUBAEHRSA-N
MW456.50 g/mol
LogP3.00
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea (PubChem CID 71040987) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
PubChem CID71040987
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H26F2N6O2/c1-30-22(12-20(29-30)15-5-7-26-8-6-15)28-23(32)27-21-14-31(9-10-33-2)13-17(21)16-3-4-18(24)19(25)11-16/h3-8,11-12,17,21H,9-10,13-14H2,1-2H3,(H2,27,28,32)/t17-,21+/m0/s1
InChIKeyKSDXWZIGUILJGQ-LAUBAEHRSA-N
XLogP3.00
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea (CID 71040987) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)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-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The InChIKey is KSDXWZIGUILJGQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-30-22(12-20(29-30)15-5-7-26-8-6-15)28-23(32)27-21-14-31(9-10-33-2)13-17(21)16-3-4-18(24)19(25)11-16/h3-8,11-12,17,21H,9-10,13-14H2,1-2H3,(H2,27,28,32)/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-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea has a molecular weight of 456.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-3-pyridin-4-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71040987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).