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

C26H25BrFN5O6S — CID 155554063

IUPAC[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H25BrFN5O6S/c27-16-3-1-2-14(6-16)10-33-11-20(18-8-17(28)4-5-22(18)33)24(35)19-9-30-13-31-26(19)32-21-7-15(23(34)25(21)36)12-39-40(29,37)38/h1-6,8-9,11,13,15,21,23,25,34,36H,7,10,12H2,(H2,29,37,38)(H,30,31,32)/t15-,21-,23-,25+/m1/s1
InChIKeyGEVVUAXCPLJANF-KSZWDZKGSA-N
MW634.48 g/mol
LogP2.35
Rot. Bonds9

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

[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 155554063) has the molecular formula C26H25BrFN5O6S and a molecular weight of 634.48 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID155554063
Molecular FormulaC26H25BrFN5O6S
Molecular Weight634.48 g/mol
Exact Mass633.07
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H25BrFN5O6S/c27-16-3-1-2-14(6-16)10-33-11-20(18-8-17(28)4-5-22(18)33)24(35)19-9-30-13-31-26(19)32-21-7-15(23(34)25(21)36)12-39-40(29,37)38/h1-6,8-9,11,13,15,21,23,25,34,36H,7,10,12H2,(H2,29,37,38)(H,30,31,32)/t15-,21-,23-,25+/m1/s1
InChIKeyGEVVUAXCPLJANF-KSZWDZKGSA-N
XLogP2.35
TPSA169.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.48
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(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) is [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is GEVVUAXCPLJANF-KSZWDZKGSA-N. The full InChI is InChI=1S/C26H25BrFN5O6S/c27-16-3-1-2-14(6-16)10-33-11-20(18-8-17(28)4-5-22(18)33)24(35)19-9-30-13-31-26(19)32-21-7-15(23(34)25(21)36)12-39-40(29,37)38/h1-6,8-9,11,13,15,21,23,25,34,36H,7,10,12H2,(H2,29,37,38)(H,30,31,32)/t15-,21-,23-,25+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 634.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 155554063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).