(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol

C18H24ClF2N5OS2 — CID 155072624

IUPAC(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
SMILESO[C@]1(CNCCCCNc2cc(F)c(SNc3ncc(F)s3)cc2Cl)CCNC1
InChIInChI=1S/C18H24ClF2N5OS2/c19-12-7-15(29-26-17-25-9-16(21)28-17)13(20)8-14(12)24-5-2-1-4-22-10-18(27)3-6-23-11-18/h7-9,22-24,27H,1-6,10-11H2,(H,25,26)/t18-/m0/s1
InChIKeyCLXAWXCMKBAFIV-SFHVURJKSA-N
MW464.01 g/mol
LogP3.70
Rot. Bonds11

About (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol

(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol (PubChem CID 155072624) has the molecular formula C18H24ClF2N5OS2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
PubChem CID155072624
Molecular FormulaC18H24ClF2N5OS2
Molecular Weight464.01 g/mol
Exact Mass463.11
IUPAC Name(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
SMILESO[C@]1(CNCCCCNc2cc(F)c(SNc3ncc(F)s3)cc2Cl)CCNC1
InChIInChI=1S/C18H24ClF2N5OS2/c19-12-7-15(29-26-17-25-9-16(21)28-17)13(20)8-14(12)24-5-2-1-4-22-10-18(27)3-6-23-11-18/h7-9,22-24,27H,1-6,10-11H2,(H,25,26)/t18-/m0/s1
InChIKeyCLXAWXCMKBAFIV-SFHVURJKSA-N
XLogP3.70
TPSA81.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine
CID 129258463
N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine
CID 145336091
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452
(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
CID 129258073
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 166786014
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
CID 149461212
3-[[2-(2-chlorophenyl)ethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154924889
3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 70786098

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol (CID 155072624) is (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol is O[C@]1(CNCCCCNc2cc(F)c(SNc3ncc(F)s3)cc2Cl)CCNC1.
What is the InChIKey of (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol?
The InChIKey is CLXAWXCMKBAFIV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClF2N5OS2/c19-12-7-15(29-26-17-25-9-16(21)28-17)13(20)8-14(12)24-5-2-1-4-22-10-18(27)3-6-23-11-18/h7-9,22-24,27H,1-6,10-11H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol?
(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol has a molecular weight of 464.01 g/mol, XLogP of 3.70, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155072624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).