(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C19H20ClFN6O4S — CID 89086738

IUPAC(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CNS(=O)(=O)c3cccc(N=O)c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C19H20ClFN6O4S/c20-19-23-8-14(21)18(26-19)25-16-13-5-9(15(16)17(22)28)4-10(13)7-24-32(30,31)12-3-1-2-11(6-12)27-29/h1-3,6,8-10,13,15-16,24H,4-5,7H2,(H2,22,28)(H,23,25,26)/t9-,10+,13-,15+,16-/m1/s1
InChIKeyRFOSKZTZIDPZCQ-NEGUBRTISA-N
MW482.93 g/mol
LogP2.18
Rot. Bonds8

About (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 89086738) has the molecular formula C19H20ClFN6O4S and a molecular weight of 482.93 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID89086738
Molecular FormulaC19H20ClFN6O4S
Molecular Weight482.93 g/mol
Exact Mass482.09
IUPAC Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CNS(=O)(=O)c3cccc(N=O)c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C19H20ClFN6O4S/c20-19-23-8-14(21)18(26-19)25-16-13-5-9(15(16)17(22)28)4-10(13)7-24-32(30,31)12-3-1-2-11(6-12)27-29/h1-3,6,8-10,13,15-16,24H,4-5,7H2,(H2,22,28)(H,23,25,26)/t9-,10+,13-,15+,16-/m1/s1
InChIKeyRFOSKZTZIDPZCQ-NEGUBRTISA-N
XLogP2.18
TPSA156.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718
(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086736
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 141257685
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348506
(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348491
(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086635
(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90359677
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 91548168
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659790
methyl (2S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130386212
methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 88544914

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 89086738) is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H](CNS(=O)(=O)c3cccc(N=O)c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RFOSKZTZIDPZCQ-NEGUBRTISA-N. The full InChI is InChI=1S/C19H20ClFN6O4S/c20-19-23-8-14(21)18(26-19)25-16-13-5-9(15(16)17(22)28)4-10(13)7-24-32(30,31)12-3-1-2-11(6-12)27-29/h1-3,6,8-10,13,15-16,24H,4-5,7H2,(H2,22,28)(H,23,25,26)/t9-,10+,13-,15+,16-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 89086738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).