[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone

C26H31ClF2N6O2 — CID 91973958

IUPAC[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
SMILESCC1CC(Nc2nc(CC3(C(=O)N4CCC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C26H31ClF2N6O2/c1-16-14-21(33-32-16)31-23-20(28)7-6-17(30-23)15-26(25(37)35-10-3-11-35)8-12-34(13-9-26)24(36)18-4-2-5-19(27)22(18)29/h2,4-7,16,21,32-33H,3,8-15H2,1H3,(H,30,31)
InChIKeyNUTJWYLRNGRQSO-UHFFFAOYSA-N
MW533.02 g/mol
LogP3.34
Rot. Bonds6

About [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone

[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone (PubChem CID 91973958) has the molecular formula C26H31ClF2N6O2 and a molecular weight of 533.02 g/mol. Its IUPAC name is [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
PubChem CID91973958
Molecular FormulaC26H31ClF2N6O2
Molecular Weight533.02 g/mol
Exact Mass532.22
IUPAC Name[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
SMILESCC1CC(Nc2nc(CC3(C(=O)N4CCC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C26H31ClF2N6O2/c1-16-14-21(33-32-16)31-23-20(28)7-6-17(30-23)15-26(25(37)35-10-3-11-35)8-12-34(13-9-26)24(36)18-4-2-5-19(27)22(18)29/h2,4-7,16,21,32-33H,3,8-15H2,1H3,(H,30,31)
InChIKeyNUTJWYLRNGRQSO-UHFFFAOYSA-N
XLogP3.34
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone?
The IUPAC name of [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone (CID 91973958) is [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone?
The canonical SMILES for [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone is CC1CC(Nc2nc(CC3(C(=O)N4CCC4)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2F)NN1.
What is the InChIKey of [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone?
The InChIKey is NUTJWYLRNGRQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O2/c1-16-14-21(33-32-16)31-23-20(28)7-6-17(30-23)15-26(25(37)35-10-3-11-35)8-12-34(13-9-26)24(36)18-4-2-5-19(27)22(18)29/h2,4-7,16,21,32-33H,3,8-15H2,1H3,(H,30,31).
What are the key properties of [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone?
[4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone has a molecular weight of 533.02 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 91973958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).