5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

C33H34FN5O3 — CID 67976206

IUPAC5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)nc3)CC2)C1
InChIInChI=1S/C33H34FN5O3/c1-33(25-5-3-2-4-6-25)15-18-38(22-33)31(40)28-20-36-39(27-10-8-26(34)9-11-27)30(28)24-13-16-37(17-14-24)21-23-7-12-29(32(41)42)35-19-23/h2-12,19-20,24H,13-18,21-22H2,1H3,(H,41,42)
InChIKeyKMSKFPMRCUROQD-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.29
Rot. Bonds7

About 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 67976206) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID67976206
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)nc3)CC2)C1
InChIInChI=1S/C33H34FN5O3/c1-33(25-5-3-2-4-6-25)15-18-38(22-33)31(40)28-20-36-39(27-10-8-26(34)9-11-27)30(28)24-13-16-37(17-14-24)21-23-7-12-29(32(41)42)35-19-23/h2-12,19-20,24H,13-18,21-22H2,1H3,(H,41,42)
InChIKeyKMSKFPMRCUROQD-UHFFFAOYSA-N
XLogP5.29
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 67976206) is 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)nc3)CC2)C1.
What is the InChIKey of 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is KMSKFPMRCUROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-33(25-5-3-2-4-6-25)15-18-38(22-33)31(40)28-20-36-39(27-10-8-26(34)9-11-27)30(28)24-13-16-37(17-14-24)21-23-7-12-29(32(41)42)35-19-23/h2-12,19-20,24H,13-18,21-22H2,1H3,(H,41,42).
What are the key properties of 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 567.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67976206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).