(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide

C23H23ClFN5O4S — CID 58531886

IUPAC(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Cc1nc(Cl)ncc1F)[C@H](SCC(=O)N1CCc3ccc([N+](=O)[O-])cc31)C2
InChIInChI=1S/C23H23ClFN5O4S/c24-23-27-9-16(25)17(28-23)8-15-14-5-12(21(15)22(26)32)6-19(14)35-10-20(31)29-4-3-11-1-2-13(30(33)34)7-18(11)29/h1-2,7,9,12,14-15,19,21H,3-6,8,10H2,(H2,26,32)/t12-,14+,15-,19-,21+/m1/s1
InChIKeyNEDGMTFAKUSNBA-WULQFEBVSA-N
MW519.99 g/mol
LogP3.17
Rot. Bonds7

About (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58531886) has the molecular formula C23H23ClFN5O4S and a molecular weight of 519.99 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58531886
Molecular FormulaC23H23ClFN5O4S
Molecular Weight519.99 g/mol
Exact Mass519.11
IUPAC Name(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Cc1nc(Cl)ncc1F)[C@H](SCC(=O)N1CCc3ccc([N+](=O)[O-])cc31)C2
InChIInChI=1S/C23H23ClFN5O4S/c24-23-27-9-16(25)17(28-23)8-15-14-5-12(21(15)22(26)32)6-19(14)35-10-20(31)29-4-3-11-1-2-13(30(33)34)7-18(11)29/h1-2,7,9,12,14-15,19,21H,3-6,8,10H2,(H2,26,32)/t12-,14+,15-,19-,21+/m1/s1
InChIKeyNEDGMTFAKUSNBA-WULQFEBVSA-N
XLogP3.17
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(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
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide (CID 58531886) is (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Cc1nc(Cl)ncc1F)[C@H](SCC(=O)N1CCc3ccc([N+](=O)[O-])cc31)C2.
What is the InChIKey of (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NEDGMTFAKUSNBA-WULQFEBVSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S/c24-23-27-9-16(25)17(28-23)8-15-14-5-12(21(15)22(26)32)6-19(14)35-10-20(31)29-4-3-11-1-2-13(30(33)34)7-18(11)29/h1-2,7,9,12,14-15,19,21H,3-6,8,10H2,(H2,26,32)/t12-,14+,15-,19-,21+/m1/s1.
What are the key properties of (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 519.99 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-5-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58531886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).