[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C30H32F2N6O6S2 — CID 146425216

IUPAC[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCOc1ccc(CNc2nc(NCc3c(F)ccc(F)c3CN3CCCC3)ccc2S(=O)(=O)N(C(=O)O)c2cscn2)c(OC)c1
InChIInChI=1S/C30H32F2N6O6S2/c1-43-20-6-5-19(25(13-20)44-2)14-34-29-26(46(41,42)38(30(39)40)28-17-45-18-35-28)9-10-27(36-29)33-15-21-22(16-37-11-3-4-12-37)24(32)8-7-23(21)31/h5-10,13,17-18H,3-4,11-12,14-16H2,1-2H3,(H,39,40)(H2,33,34,36)
InChIKeyZNYVUFWJBJXQHM-UHFFFAOYSA-N
MW674.75 g/mol
LogP5.53
Rot. Bonds13

About [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 146425216) has the molecular formula C30H32F2N6O6S2 and a molecular weight of 674.75 g/mol. Its IUPAC name is [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID146425216
Molecular FormulaC30H32F2N6O6S2
Molecular Weight674.75 g/mol
Exact Mass674.18
IUPAC Name[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCOc1ccc(CNc2nc(NCc3c(F)ccc(F)c3CN3CCCC3)ccc2S(=O)(=O)N(C(=O)O)c2cscn2)c(OC)c1
InChIInChI=1S/C30H32F2N6O6S2/c1-43-20-6-5-19(25(13-20)44-2)14-34-29-26(46(41,42)38(30(39)40)28-17-45-18-35-28)9-10-27(36-29)33-15-21-22(16-37-11-3-4-12-37)24(32)8-7-23(21)31/h5-10,13,17-18H,3-4,11-12,14-16H2,1-2H3,(H,39,40)(H2,33,34,36)
InChIKeyZNYVUFWJBJXQHM-UHFFFAOYSA-N
XLogP5.53
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid with MolForge

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-fluoro-6-(methoxymethyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134586031
[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146426060
[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134585926
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134604787
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146565794
6-[(2,4-dimethoxyphenyl)methylamino]-8,9-dihydro-7H-cyclopenta[c][1,8]naphthyridine-2-carboxylic acid
CID 163382909
methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
CID 167514757

Frequently Asked Questions

What is the IUPAC name of [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 146425216) is [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is COc1ccc(CNc2nc(NCc3c(F)ccc(F)c3CN3CCCC3)ccc2S(=O)(=O)N(C(=O)O)c2cscn2)c(OC)c1.
What is the InChIKey of [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is ZNYVUFWJBJXQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O6S2/c1-43-20-6-5-19(25(13-20)44-2)14-34-29-26(46(41,42)38(30(39)40)28-17-45-18-35-28)9-10-27(36-29)33-15-21-22(16-37-11-3-4-12-37)24(32)8-7-23(21)31/h5-10,13,17-18H,3-4,11-12,14-16H2,1-2H3,(H,39,40)(H2,33,34,36).
What are the key properties of [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 674.75 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3,6-difluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 146425216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).