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

C24H29ClF2N6O2 — CID 91973956

IUPAC1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(Cc2ccc(F)c(NC3CC(C)NN3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H29ClF2N6O2/c1-14-12-19(32-31-14)30-21-18(26)7-6-15(29-21)13-24(23(35)28-2)8-10-33(11-9-24)22(34)16-4-3-5-17(25)20(16)27/h3-7,14,19,31-32H,8-13H2,1-2H3,(H,28,35)(H,29,30)
InChIKeyCOIKCIPRFMKQDV-UHFFFAOYSA-N
MW506.99 g/mol
LogP2.85
Rot. Bonds6

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

1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 91973956) has the molecular formula C24H29ClF2N6O2 and a molecular weight of 506.99 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide
PubChem CID91973956
Molecular FormulaC24H29ClF2N6O2
Molecular Weight506.99 g/mol
Exact Mass506.20
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1(Cc2ccc(F)c(NC3CC(C)NN3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H29ClF2N6O2/c1-14-12-19(32-31-14)30-21-18(26)7-6-15(29-21)13-24(23(35)28-2)8-10-33(11-9-24)22(34)16-4-3-5-17(25)20(16)27/h3-7,14,19,31-32H,8-13H2,1-2H3,(H,28,35)(H,29,30)
InChIKeyCOIKCIPRFMKQDV-UHFFFAOYSA-N
XLogP2.85
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 52.85
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)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide (CID 91973956) is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1(Cc2ccc(F)c(NC3CC(C)NN3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is COIKCIPRFMKQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N6O2/c1-14-12-19(32-31-14)30-21-18(26)7-6-15(29-21)13-24(23(35)28-2)8-10-33(11-9-24)22(34)16-4-3-5-17(25)20(16)27/h3-7,14,19,31-32H,8-13H2,1-2H3,(H,28,35)(H,29,30).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide?
1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 2.85, 6 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)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 91973956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).