6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid

C28H27F2N5O3 — CID 134431094

IUPAC6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4cc(F)c(C(=O)O)cn4)cc3F)nn12
InChIInChI=1S/C28H27F2N5O3/c1-3-18-12-25(27(36)34-10-6-4-5-7-16(34)2)32-26-14-24(33-35(18)26)19-9-8-17(11-21(19)29)23-13-22(30)20(15-31-23)28(37)38/h8-9,11-16H,3-7,10H2,1-2H3,(H,37,38)/t16-/m1/s1
InChIKeyWEIZHFZEUHFOAW-MRXNPFEDSA-N
MW519.55 g/mol
LogP5.40
Rot. Bonds5

About 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid

6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid (PubChem CID 134431094) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid
PubChem CID134431094
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4cc(F)c(C(=O)O)cn4)cc3F)nn12
InChIInChI=1S/C28H27F2N5O3/c1-3-18-12-25(27(36)34-10-6-4-5-7-16(34)2)32-26-14-24(33-35(18)26)19-9-8-17(11-21(19)29)23-13-22(30)20(15-31-23)28(37)38/h8-9,11-16H,3-7,10H2,1-2H3,(H,37,38)/t16-/m1/s1
InChIKeyWEIZHFZEUHFOAW-MRXNPFEDSA-N
XLogP5.40
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid (CID 134431094) is 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(-c4cc(F)c(C(=O)O)cn4)cc3F)nn12.
What is the InChIKey of 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid?
The InChIKey is WEIZHFZEUHFOAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-3-18-12-25(27(36)34-10-6-4-5-7-16(34)2)32-26-14-24(33-35(18)26)19-9-8-17(11-21(19)29)23-13-22(30)20(15-31-23)28(37)38/h8-9,11-16H,3-7,10H2,1-2H3,(H,37,38)/t16-/m1/s1.
What are the key properties of 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid?
6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid has a molecular weight of 519.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-4-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 134431094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).