4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine

C19H23ClFN5 — CID 171572620

IUPAC4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCn1cc(C#Cc2cnc(Cl)cc2NC2CCC(NCCF)CC2)cn1
InChIInChI=1S/C19H23ClFN5/c1-26-13-14(11-24-26)2-3-15-12-23-19(20)10-18(15)25-17-6-4-16(5-7-17)22-9-8-21/h10-13,16-17,22H,4-9H2,1H3,(H,23,25)
InChIKeyAECDWWOSISMBGW-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.15
Rot. Bonds5

About 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine

4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (PubChem CID 171572620) has the molecular formula C19H23ClFN5 and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
PubChem CID171572620
Molecular FormulaC19H23ClFN5
Molecular Weight375.88 g/mol
Exact Mass375.16
IUPAC Name4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCn1cc(C#Cc2cnc(Cl)cc2NC2CCC(NCCF)CC2)cn1
InChIInChI=1S/C19H23ClFN5/c1-26-13-14(11-24-26)2-3-15-12-23-19(20)10-18(15)25-17-6-4-16(5-7-17)22-9-8-21/h10-13,16-17,22H,4-9H2,1H3,(H,23,25)
InChIKeyAECDWWOSISMBGW-UHFFFAOYSA-N
XLogP3.15
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (CID 171572620) is 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is Cn1cc(C#Cc2cnc(Cl)cc2NC2CCC(NCCF)CC2)cn1.
What is the InChIKey of 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is AECDWWOSISMBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5/c1-26-13-14(11-24-26)2-3-15-12-23-19(20)10-18(15)25-17-6-4-16(5-7-17)22-9-8-21/h10-13,16-17,22H,4-9H2,1H3,(H,23,25).
What are the key properties of 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 375.88 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 171572620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).