1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C26H29FN8O2 — CID 71041007

IUPAC1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2cncc(F)c2)[C@H](NC(=O)Nc2cc(-c3cnn(C)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C26H29FN8O2/c1-33-15-19(13-29-33)23-11-25(35(32-23)21-6-4-3-5-7-21)31-26(36)30-24-17-34(8-9-37-2)16-22(24)18-10-20(27)14-28-12-18/h3-7,10-15,22,24H,8-9,16-17H2,1-2H3,(H2,30,31,36)/t22?,24-/m1/s1
InChIKeyQDJKQFBJGRDNNM-SYIFMXBLSA-N
MW504.57 g/mol
LogP3.04
Rot. Bonds8

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

1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041007) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041007
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(c2cncc(F)c2)[C@H](NC(=O)Nc2cc(-c3cnn(C)c3)nn2-c2ccccc2)C1
InChIInChI=1S/C26H29FN8O2/c1-33-15-19(13-29-33)23-11-25(35(32-23)21-6-4-3-5-7-21)31-26(36)30-24-17-34(8-9-37-2)16-22(24)18-10-20(27)14-28-12-18/h3-7,10-15,22,24H,8-9,16-17H2,1-2H3,(H2,30,31,36)/t22?,24-/m1/s1
InChIKeyQDJKQFBJGRDNNM-SYIFMXBLSA-N
XLogP3.04
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 71041007) is 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(c2cncc(F)c2)[C@H](NC(=O)Nc2cc(-c3cnn(C)c3)nn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is QDJKQFBJGRDNNM-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-33-15-19(13-29-33)23-11-25(35(32-23)21-6-4-3-5-7-21)31-26(36)30-24-17-34(8-9-37-2)16-22(24)18-10-20(27)14-28-12-18/h3-7,10-15,22,24H,8-9,16-17H2,1-2H3,(H2,30,31,36)/t22?,24-/m1/s1.
What are the key properties of 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 504.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(5-fluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).