1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide

C26H31ClF2N6O2 — CID 91973957

IUPAC1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide
SMILESCC1CC(Nc2nc(CC3(C(=O)NC4CC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C26H31ClF2N6O2/c1-15-13-21(34-33-15)32-23-20(28)8-7-17(30-23)14-26(25(37)31-16-5-6-16)9-11-35(12-10-26)24(36)18-3-2-4-19(27)22(18)29/h2-4,7-8,15-16,21,33-34H,5-6,9-14H2,1H3,(H,30,32)(H,31,37)
InChIKeyJTHKVLNVVINBIL-UHFFFAOYSA-N
MW533.02 g/mol
LogP3.38
Rot. Bonds7

About 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide

1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide (PubChem CID 91973957) has the molecular formula C26H31ClF2N6O2 and a molecular weight of 533.02 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide
PubChem CID91973957
Molecular FormulaC26H31ClF2N6O2
Molecular Weight533.02 g/mol
Exact Mass532.22
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide
SMILESCC1CC(Nc2nc(CC3(C(=O)NC4CC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C26H31ClF2N6O2/c1-15-13-21(34-33-15)32-23-20(28)8-7-17(30-23)14-26(25(37)31-16-5-6-16)9-11-35(12-10-26)24(36)18-3-2-4-19(27)22(18)29/h2-4,7-8,15-16,21,33-34H,5-6,9-14H2,1H3,(H,30,32)(H,31,37)
InChIKeyJTHKVLNVVINBIL-UHFFFAOYSA-N
XLogP3.38
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide (CID 91973957) is 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide is CC1CC(Nc2nc(CC3(C(=O)NC4CC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide?
The InChIKey is JTHKVLNVVINBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O2/c1-15-13-21(34-33-15)32-23-20(28)8-7-17(30-23)14-26(25(37)31-16-5-6-16)9-11-35(12-10-26)24(36)18-3-2-4-19(27)22(18)29/h2-4,7-8,15-16,21,33-34H,5-6,9-14H2,1H3,(H,30,32)(H,31,37).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide?
1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91973957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).