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

C30H32ClFN6O3 — CID 71040998

IUPAC1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2ccc(F)c(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3ccn(C)c(=O)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C30H32ClFN6O3/c1-19-28(21-11-12-36(2)27(39)16-21)35-38(22-7-5-4-6-8-22)29(19)34-30(40)33-26-18-37(13-14-41-3)17-23(26)20-9-10-25(32)24(31)15-20/h4-12,15-16,23,26H,13-14,17-18H2,1-3H3,(H2,33,34,40)/t23?,26-/m1/s1
InChIKeyLUKORDKREXMQQE-ANWICMFUSA-N
MW579.08 g/mol
LogP4.57
Rot. Bonds8

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

1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71040998) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID71040998
Molecular FormulaC30H32ClFN6O3
Molecular Weight579.08 g/mol
Exact Mass578.22
IUPAC Name1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2ccc(F)c(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3ccn(C)c(=O)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C30H32ClFN6O3/c1-19-28(21-11-12-36(2)27(39)16-21)35-38(22-7-5-4-6-8-22)29(19)34-30(40)33-26-18-37(13-14-41-3)17-23(26)20-9-10-25(32)24(31)15-20/h4-12,15-16,23,26H,13-14,17-18H2,1-3H3,(H2,33,34,40)/t23?,26-/m1/s1
InChIKeyLUKORDKREXMQQE-ANWICMFUSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 71040998) is 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(c2ccc(F)c(Cl)c2)[C@H](NC(=O)Nc2c(C)c(-c3ccn(C)c(=O)c3)nn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is LUKORDKREXMQQE-ANWICMFUSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-19-28(21-11-12-36(2)27(39)16-21)35-38(22-7-5-4-6-8-22)29(19)34-30(40)33-26-18-37(13-14-41-3)17-23(26)20-9-10-25(32)24(31)15-20/h4-12,15-16,23,26H,13-14,17-18H2,1-3H3,(H2,33,34,40)/t23?,26-/m1/s1.
What are the key properties of 1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea?
1-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-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-[(3S)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71040998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).