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

C33H34FN5O3 — CID 67975875

IUPACmethyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C33H34FN5O3/c1-42-33(41)30-12-7-23(19-35-30)21-37-16-13-25(14-17-37)31-29(20-36-39(31)28-10-8-27(34)9-11-28)32(40)38-18-15-26(22-38)24-5-3-2-4-6-24/h2-12,19-20,25-26H,13-18,21-22H2,1H3/t26-/m0/s1
InChIKeyTXLVVYOZAABISG-SANMLTNESA-N
MW567.67 g/mol
LogP5.20
Rot. Bonds7

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

methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 67975875) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID67975875
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Namemethyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C33H34FN5O3/c1-42-33(41)30-12-7-23(19-35-30)21-37-16-13-25(14-17-37)31-29(20-36-39(31)28-10-8-27(34)9-11-28)32(40)38-18-15-26(22-38)24-5-3-2-4-6-24/h2-12,19-20,25-26H,13-18,21-22H2,1H3/t26-/m0/s1
InChIKeyTXLVVYOZAABISG-SANMLTNESA-N
XLogP5.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 67975875) is methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is TXLVVYOZAABISG-SANMLTNESA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-42-33(41)30-12-7-23(19-35-30)21-37-16-13-25(14-17-37)31-29(20-36-39(31)28-10-8-27(34)9-11-28)32(40)38-18-15-26(22-38)24-5-3-2-4-6-24/h2-12,19-20,25-26H,13-18,21-22H2,1H3/t26-/m0/s1.
What are the key properties of methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate?
methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67975875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).