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1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

C29H32F2N6O2 — CID 148825639

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)ncc2F)C1
InChIInChI=1S/C29H32F2N6O2/c1-19-27(37(22-7-5-4-6-8-22)34-29(19)21-14-33-35(2)16-21)12-23(38)11-20-17-36(9-10-39-3)18-25(20)24-13-28(31)32-15-26(24)30/h4-8,13-16,20,25H,9-12,17-18H2,1-3H3/t20-,25-/m1/s1
InChIKeyOSQPMVAVODKYTD-CJFMBICVSA-N
MW534.61 g/mol
LogP4.12
Rot. Bonds10

About 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 148825639) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID148825639
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)ncc2F)C1
InChIInChI=1S/C29H32F2N6O2/c1-19-27(37(22-7-5-4-6-8-22)34-29(19)21-14-33-35(2)16-21)12-23(38)11-20-17-36(9-10-39-3)18-25(20)24-13-28(31)32-15-26(24)30/h4-8,13-16,20,25H,9-12,17-18H2,1-3H3/t20-,25-/m1/s1
InChIKeyOSQPMVAVODKYTD-CJFMBICVSA-N
XLogP4.12
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 148825639) is 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)ncc2F)C1.
What is the InChIKey of 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is OSQPMVAVODKYTD-CJFMBICVSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-19-27(37(22-7-5-4-6-8-22)34-29(19)21-14-33-35(2)16-21)12-23(38)11-20-17-36(9-10-39-3)18-25(20)24-13-28(31)32-15-26(24)30/h4-8,13-16,20,25H,9-12,17-18H2,1-3H3/t20-,25-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 534.61 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 148825639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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