(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine

C19H19ClFN7 — CID 155673133

IUPAC(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC[C@H](N)[C@H](F)C5)cnc34)ccc2n1
InChIInChI=1S/C19H19ClFN7/c1-27-8-12-15(26-27)3-2-10(17(12)20)11-6-24-19-18(11)23-7-16(25-19)28-5-4-14(22)13(21)9-28/h2-3,6-8,13-14H,4-5,9,22H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyKTKUASOCCJJHJG-KGLIPLIRSA-N
MW399.86 g/mol
LogP3.04
Rot. Bonds2

About (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine

(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine (PubChem CID 155673133) has the molecular formula C19H19ClFN7 and a molecular weight of 399.86 g/mol. Its IUPAC name is (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine
PubChem CID155673133
Molecular FormulaC19H19ClFN7
Molecular Weight399.86 g/mol
Exact Mass399.14
IUPAC Name(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC[C@H](N)[C@H](F)C5)cnc34)ccc2n1
InChIInChI=1S/C19H19ClFN7/c1-27-8-12-15(26-27)3-2-10(17(12)20)11-6-24-19-18(11)23-7-16(25-19)28-5-4-14(22)13(21)9-28/h2-3,6-8,13-14H,4-5,9,22H2,1H3,(H,24,25)/t13-,14+/m1/s1
InChIKeyKTKUASOCCJJHJG-KGLIPLIRSA-N
XLogP3.04
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine?
The IUPAC name of (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine (CID 155673133) is (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine?
The canonical SMILES for (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC[C@H](N)[C@H](F)C5)cnc34)ccc2n1.
What is the InChIKey of (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine?
The InChIKey is KTKUASOCCJJHJG-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H19ClFN7/c1-27-8-12-15(26-27)3-2-10(17(12)20)11-6-24-19-18(11)23-7-16(25-19)28-5-4-14(22)13(21)9-28/h2-3,6-8,13-14H,4-5,9,22H2,1H3,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine?
(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine has a molecular weight of 399.86 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine is sourced from PubChem (CID 155673133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).