N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine

C21H28ClF2N5S — CID 134536389

IUPACN'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine
SMILESFc1cccc(NSc2cc(Cl)c(NCCCCCNCC3CCCN3)cc2F)n1
InChIInChI=1S/C21H28ClF2N5S/c22-16-12-19(30-29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29)
InChIKeyADBYOGFNWTVQKT-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.06
Rot. Bonds12

About N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine

N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine (PubChem CID 134536389) has the molecular formula C21H28ClF2N5S and a molecular weight of 456.01 g/mol. Its IUPAC name is N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine
PubChem CID134536389
Molecular FormulaC21H28ClF2N5S
Molecular Weight456.01 g/mol
Exact Mass455.17
IUPAC NameN'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine
SMILESFc1cccc(NSc2cc(Cl)c(NCCCCCNCC3CCCN3)cc2F)n1
InChIInChI=1S/C21H28ClF2N5S/c22-16-12-19(30-29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29)
InChIKeyADBYOGFNWTVQKT-UHFFFAOYSA-N
XLogP5.06
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine?
The IUPAC name of N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine (CID 134536389) is N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine.
What is the SMILES notation for N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine?
The canonical SMILES for N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine is Fc1cccc(NSc2cc(Cl)c(NCCCCCNCC3CCCN3)cc2F)n1.
What is the InChIKey of N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine?
The InChIKey is ADBYOGFNWTVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF2N5S/c22-16-12-19(30-29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29).
What are the key properties of N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine?
N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine has a molecular weight of 456.01 g/mol, XLogP of 5.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine is sourced from PubChem (CID 134536389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).