1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

C34H31F2N7O2 — CID 146992354

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CC2=CC=NC2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C34H31F2N7O2/c1-21-31(43(27-6-4-3-5-7-27)40-32(21)24-12-25-18-39-41(2)34(25)38-17-24)15-28(44)13-26-20-42(19-22-10-11-37-16-22)45-33(26)23-8-9-29(35)30(36)14-23/h3-12,14,17-18,26,33H,13,15-16,19-20H2,1-2H3/t26-,33+/m1/s1
InChIKeyAQKWPKBDKKKYAD-NYFMKLKXSA-N
MW607.67 g/mol
LogP5.52
Rot. Bonds9

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 146992354) has the molecular formula C34H31F2N7O2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID146992354
Molecular FormulaC34H31F2N7O2
Molecular Weight607.67 g/mol
Exact Mass607.25
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CC2=CC=NC2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C34H31F2N7O2/c1-21-31(43(27-6-4-3-5-7-27)40-32(21)24-12-25-18-39-41(2)34(25)38-17-24)15-28(44)13-26-20-42(19-22-10-11-37-16-22)45-33(26)23-8-9-29(35)30(36)14-23/h3-12,14,17-18,26,33H,13,15-16,19-20H2,1-2H3/t26-,33+/m1/s1
InChIKeyAQKWPKBDKKKYAD-NYFMKLKXSA-N
XLogP5.52
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 146992354) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is Cc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CC2=CC=NC2)O[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is AQKWPKBDKKKYAD-NYFMKLKXSA-N. The full InChI is InChI=1S/C34H31F2N7O2/c1-21-31(43(27-6-4-3-5-7-27)40-32(21)24-12-25-18-39-41(2)34(25)38-17-24)15-28(44)13-26-20-42(19-22-10-11-37-16-22)45-33(26)23-8-9-29(35)30(36)14-23/h3-12,14,17-18,26,33H,13,15-16,19-20H2,1-2H3/t26-,33+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 607.67 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 146992354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).