N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

C24H22ClFN6O — CID 87269185

IUPACN-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESCn1cc(-c2nc(NCCc3cccc(F)c3)c(N(C=O)Cc3cccnc3)cc2Cl)cn1
InChIInChI=1S/C24H22ClFN6O/c1-31-15-19(13-29-31)23-21(25)11-22(32(16-33)14-18-5-3-8-27-12-18)24(30-23)28-9-7-17-4-2-6-20(26)10-17/h2-6,8,10-13,15-16H,7,9,14H2,1H3,(H,28,30)
InChIKeyWBTHEZFDCPGNRI-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.49
Rot. Bonds9

About N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87269185) has the molecular formula C24H22ClFN6O and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID87269185
Molecular FormulaC24H22ClFN6O
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC NameN-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESCn1cc(-c2nc(NCCc3cccc(F)c3)c(N(C=O)Cc3cccnc3)cc2Cl)cn1
InChIInChI=1S/C24H22ClFN6O/c1-31-15-19(13-29-31)23-21(25)11-22(32(16-33)14-18-5-3-8-27-12-18)24(30-23)28-9-7-17-4-2-6-20(26)10-17/h2-6,8,10-13,15-16H,7,9,14H2,1H3,(H,28,30)
InChIKeyWBTHEZFDCPGNRI-UHFFFAOYSA-N
XLogP4.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87269185) is N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is Cn1cc(-c2nc(NCCc3cccc(F)c3)c(N(C=O)Cc3cccnc3)cc2Cl)cn1.
What is the InChIKey of N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is WBTHEZFDCPGNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-31-15-19(13-29-31)23-21(25)11-22(32(16-33)14-18-5-3-8-27-12-18)24(30-23)28-9-7-17-4-2-6-20(26)10-17/h2-6,8,10-13,15-16H,7,9,14H2,1H3,(H,28,30).
What are the key properties of N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 464.93 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87269185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).