[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C27H27F2N5O7S — CID 163895939

IUPAC[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCOc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C27H27F2N5O7S/c1-40-23-6-14(2-4-20(23)29)10-34-11-19(17-8-16(28)3-5-22(17)34)25(36)18-9-31-13-32-27(18)33-21-7-15(24(35)26(21)37)12-41-42(30,38)39/h2-6,8-9,11,13,15,21,24,26,35,37H,7,10,12H2,1H3,(H2,30,38,39)(H,31,32,33)/t15-,21-,24-,26+/m1/s1
InChIKeyQFPLTCPZMZFYDS-NWGSJDEISA-N
MW603.60 g/mol
LogP1.74
Rot. Bonds10

About [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 163895939) has the molecular formula C27H27F2N5O7S and a molecular weight of 603.60 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID163895939
Molecular FormulaC27H27F2N5O7S
Molecular Weight603.60 g/mol
Exact Mass603.16
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCOc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C27H27F2N5O7S/c1-40-23-6-14(2-4-20(23)29)10-34-11-19(17-8-16(28)3-5-22(17)34)25(36)18-9-31-13-32-27(18)33-21-7-15(24(35)26(21)37)12-41-42(30,38)39/h2-6,8-9,11,13,15,21,24,26,35,37H,7,10,12H2,1H3,(H2,30,38,39)(H,31,32,33)/t15-,21-,24-,26+/m1/s1
InChIKeyQFPLTCPZMZFYDS-NWGSJDEISA-N
XLogP1.74
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063
[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 163547905
[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123453985
[4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 123684943
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628795
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 150552515
[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 130179288
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 159401140
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468857

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 163895939) is [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is COc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is QFPLTCPZMZFYDS-NWGSJDEISA-N. The full InChI is InChI=1S/C27H27F2N5O7S/c1-40-23-6-14(2-4-20(23)29)10-34-11-19(17-8-16(28)3-5-22(17)34)25(36)18-9-31-13-32-27(18)33-21-7-15(24(35)26(21)37)12-41-42(30,38)39/h2-6,8-9,11,13,15,21,24,26,35,37H,7,10,12H2,1H3,(H2,30,38,39)(H,31,32,33)/t15-,21-,24-,26+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 603.60 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 163895939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).