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

C13H13ClFN5O — CID 58531860

IUPAC(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide
SMILESN#C[C@@H]1C[C@H]2C[C@H]1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O
InChIInChI=1S/C13H13ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-2H2,(H2,17,21)(H,18,19,20)/t5-,6-,7+,9-,10+/m0/s1
InChIKeyDFWPUQGSARETPB-MOUGRGQZSA-N
MW309.73 g/mol
LogP1.33
Rot. Bonds3

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

(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58531860) has the molecular formula C13H13ClFN5O and a molecular weight of 309.73 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58531860
Molecular FormulaC13H13ClFN5O
Molecular Weight309.73 g/mol
Exact Mass309.08
IUPAC Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide
SMILESN#C[C@@H]1C[C@H]2C[C@H]1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O
InChIInChI=1S/C13H13ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-2H2,(H2,17,21)(H,18,19,20)/t5-,6-,7+,9-,10+/m0/s1
InChIKeyDFWPUQGSARETPB-MOUGRGQZSA-N
XLogP1.33
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide (CID 58531860) is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[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-cyanobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide is N#C[C@@H]1C[C@H]2C[C@H]1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O.
What is the InChIKey of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DFWPUQGSARETPB-MOUGRGQZSA-N. The full InChI is InChI=1S/C13H13ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-2H2,(H2,17,21)(H,18,19,20)/t5-,6-,7+,9-,10+/m0/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-cyanobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 309.73 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-cyanobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58531860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).