1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C30H32ClFN6O3 — CID 122578418

IUPAC1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C30H32ClFN6O3/c1-19-28(20-9-10-27(39)36(2)16-20)35-38(24-7-5-4-6-8-24)29(19)34-30(40)33-26-18-37(11-12-41-3)17-25(26)21-13-22(31)15-23(32)14-21/h4-10,13-16,25-26H,11-12,17-18H2,1-3H3,(H2,33,34,40)/t25-,26?/m0/s1
InChIKeyHZBNQIBPVYMQMJ-PMCHYTPCSA-N
MW579.08 g/mol
LogP4.57
Rot. Bonds8

About 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 122578418) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID122578418
Molecular FormulaC30H32ClFN6O3
Molecular Weight579.08 g/mol
Exact Mass578.22
IUPAC Name1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C30H32ClFN6O3/c1-19-28(20-9-10-27(39)36(2)16-20)35-38(24-7-5-4-6-8-24)29(19)34-30(40)33-26-18-37(11-12-41-3)17-25(26)21-13-22(31)15-23(32)14-21/h4-10,13-16,25-26H,11-12,17-18H2,1-3H3,(H2,33,34,40)/t25-,26?/m0/s1
InChIKeyHZBNQIBPVYMQMJ-PMCHYTPCSA-N
XLogP4.57
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 122578418) is 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is HZBNQIBPVYMQMJ-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-19-28(20-9-10-27(39)36(2)16-20)35-38(24-7-5-4-6-8-24)29(19)34-30(40)33-26-18-37(11-12-41-3)17-25(26)21-13-22(31)15-23(32)14-21/h4-10,13-16,25-26H,11-12,17-18H2,1-3H3,(H2,33,34,40)/t25-,26?/m0/s1.
What are the key properties of 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 579.08 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 122578418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).