1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C27H30ClFN8O2 — CID 155563533

IUPAC1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cnc(Cl)c(F)c2)N1
InChIInChI=1S/C27H30ClFN8O2/c1-16-23(18-14-31-36(2)15-18)35-37(20-7-5-4-6-8-20)26(16)34-27(38)33-22-12-19(9-10-39-3)32-24(22)17-11-21(29)25(28)30-13-17/h4-8,11,13-15,19,22,24,32H,9-10,12H2,1-3H3,(H2,33,34,38)/t19-,22-,24+/m1/s1
InChIKeyMSEGKCLEXWXRHO-CKUXNOBLSA-N
MW553.04 g/mol
LogP4.40
Rot. Bonds8

About 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 155563533) has the molecular formula C27H30ClFN8O2 and a molecular weight of 553.04 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID155563533
Molecular FormulaC27H30ClFN8O2
Molecular Weight553.04 g/mol
Exact Mass552.22
IUPAC Name1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cnc(Cl)c(F)c2)N1
InChIInChI=1S/C27H30ClFN8O2/c1-16-23(18-14-31-36(2)15-18)35-37(20-7-5-4-6-8-20)26(16)34-27(38)33-22-12-19(9-10-39-3)32-24(22)17-11-21(29)25(28)30-13-17/h4-8,11,13-15,19,22,24,32H,9-10,12H2,1-3H3,(H2,33,34,38)/t19-,22-,24+/m1/s1
InChIKeyMSEGKCLEXWXRHO-CKUXNOBLSA-N
XLogP4.40
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 155563533) is 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cnc(Cl)c(F)c2)N1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is MSEGKCLEXWXRHO-CKUXNOBLSA-N. The full InChI is InChI=1S/C27H30ClFN8O2/c1-16-23(18-14-31-36(2)15-18)35-37(20-7-5-4-6-8-20)26(16)34-27(38)33-22-12-19(9-10-39-3)32-24(22)17-11-21(29)25(28)30-13-17/h4-8,11,13-15,19,22,24,32H,9-10,12H2,1-3H3,(H2,33,34,38)/t19-,22-,24+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 553.04 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(6-chloro-5-fluoro-3-pyridinyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155563533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).