5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

C22H26ClFN6 — CID 90412605

IUPAC5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESF[C@@H]1CN[C@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1
InChIInChI=1S/C22H26ClFN6/c23-18-1-2-20(28-12-15-9-14(24)11-27-15)30-21(18)16-5-8-26-22-17(16)10-19(29-22)13-3-6-25-7-4-13/h1-2,5,8,10,13-15,25,27H,3-4,6-7,9,11-12H2,(H,26,29)(H,28,30)/t14-,15-/m0/s1
InChIKeyMQANNSLVFICJTQ-GJZGRUSLSA-N
MW428.94 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine

5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 90412605) has the molecular formula C22H26ClFN6 and a molecular weight of 428.94 g/mol. Its IUPAC name is 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID90412605
Molecular FormulaC22H26ClFN6
Molecular Weight428.94 g/mol
Exact Mass428.19
IUPAC Name5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESF[C@@H]1CN[C@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1
InChIInChI=1S/C22H26ClFN6/c23-18-1-2-20(28-12-15-9-14(24)11-27-15)30-21(18)16-5-8-26-22-17(16)10-19(29-22)13-3-6-25-7-4-13/h1-2,5,8,10,13-15,25,27H,3-4,6-7,9,11-12H2,(H,26,29)(H,28,30)/t14-,15-/m0/s1
InChIKeyMQANNSLVFICJTQ-GJZGRUSLSA-N
XLogP3.86
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 90412605) is 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is F[C@@H]1CN[C@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1.
What is the InChIKey of 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is MQANNSLVFICJTQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H26ClFN6/c23-18-1-2-20(28-12-15-9-14(24)11-27-15)30-21(18)16-5-8-26-22-17(16)10-19(29-22)13-3-6-25-7-4-13/h1-2,5,8,10,13-15,25,27H,3-4,6-7,9,11-12H2,(H,26,29)(H,28,30)/t14-,15-/m0/s1.
What are the key properties of 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 428.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 90412605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).