N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide

C16H19ClF3N7O4S — CID 126717835

IUPACN-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCn1cc(Nc2ncc(Cl)c(NC3COC4C3OC[C@H]4NS(=O)(=O)CC(F)(F)F)n2)cn1
InChIInChI=1S/C16H19ClF3N7O4S/c1-27-4-8(2-22-27)23-15-21-3-9(17)14(25-15)24-10-5-30-13-11(6-31-12(10)13)26-32(28,29)7-16(18,19)20/h2-4,10-13,26H,5-7H2,1H3,(H2,21,23,24,25)/t10?,11-,12?,13?/m1/s1
InChIKeySCUJOUNSGNGRGZ-QVBJCFTNSA-N
MW497.89 g/mol
LogP1.04
Rot. Bonds7

About N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide

N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 126717835) has the molecular formula C16H19ClF3N7O4S and a molecular weight of 497.89 g/mol. Its IUPAC name is N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID126717835
Molecular FormulaC16H19ClF3N7O4S
Molecular Weight497.89 g/mol
Exact Mass497.09
IUPAC NameN-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCn1cc(Nc2ncc(Cl)c(NC3COC4C3OC[C@H]4NS(=O)(=O)CC(F)(F)F)n2)cn1
InChIInChI=1S/C16H19ClF3N7O4S/c1-27-4-8(2-22-27)23-15-21-3-9(17)14(25-15)24-10-5-30-13-11(6-31-12(10)13)26-32(28,29)7-16(18,19)20/h2-4,10-13,26H,5-7H2,1H3,(H2,21,23,24,25)/t10?,11-,12?,13?/m1/s1
InChIKeySCUJOUNSGNGRGZ-QVBJCFTNSA-N
XLogP1.04
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide
CID 126688646
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-fluoro-2-methylpropane-1-sulfonamide
CID 126688634
N-[(3S,6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidine-1-sulfonamide
CID 126688664
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(3S,6R)-3-(propan-2-ylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrimidine-2,4-diamine
CID 159910835
4-N-[3-(tert-butylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 159978412
5-chloro-4-N-[(3S,6R)-3-(2-methylpropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 146870730
1-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]-2-methylpropan-2-ol
CID 158888513
5-chloro-4-N-[3-(2-fluoropropylsulfonylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 157417232
5-chloro-4-N-[(3S,6R)-3-[(3,3-difluoro-2-methylpropyl)sulfonylmethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 149053039
N-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-methylpropane-2-sulfinamide
CID 126688732
2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol
CID 159827419
1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one
CID 126688691

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide (CID 126717835) is N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide is Cn1cc(Nc2ncc(Cl)c(NC3COC4C3OC[C@H]4NS(=O)(=O)CC(F)(F)F)n2)cn1.
What is the InChIKey of N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is SCUJOUNSGNGRGZ-QVBJCFTNSA-N. The full InChI is InChI=1S/C16H19ClF3N7O4S/c1-27-4-8(2-22-27)23-15-21-3-9(17)14(25-15)24-10-5-30-13-11(6-31-12(10)13)26-32(28,29)7-16(18,19)20/h2-4,10-13,26H,5-7H2,1H3,(H2,21,23,24,25)/t10?,11-,12?,13?/m1/s1.
What are the key properties of N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide?
N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 497.89 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 126717835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).