3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine

C20H24ClFN6O — CID 156766754

IUPAC3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1c(-c2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2C)cnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H24ClFN6O/c1-11-13(14-5-24-20-18(19(14)23-2)15(21)7-25-20)6-26-28(11)17-3-4-27(8-16(17)22)12-9-29-10-12/h5-7,12,16-17H,3-4,8-10H2,1-2H3,(H2,23,24,25)/t16-,17-/m0/s1
InChIKeyLNQSKPOQUZIQEQ-IRXDYDNUSA-N
MW418.90 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine

3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 156766754) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID156766754
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCNc1c(-c2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2C)cnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H24ClFN6O/c1-11-13(14-5-24-20-18(19(14)23-2)15(21)7-25-20)6-26-28(11)17-3-4-27(8-16(17)22)12-9-29-10-12/h5-7,12,16-17H,3-4,8-10H2,1-2H3,(H2,23,24,25)/t16-,17-/m0/s1
InChIKeyLNQSKPOQUZIQEQ-IRXDYDNUSA-N
XLogP3.41
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 156766754) is 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine is CNc1c(-c2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2C)cnc2[nH]cc(Cl)c12.
What is the InChIKey of 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is LNQSKPOQUZIQEQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c1-11-13(14-5-24-20-18(19(14)23-2)15(21)7-25-20)6-26-28(11)17-3-4-27(8-16(17)22)12-9-29-10-12/h5-7,12,16-17H,3-4,8-10H2,1-2H3,(H2,23,24,25)/t16-,17-/m0/s1.
What are the key properties of 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 418.90 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylpyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 156766754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).