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

C12H14ClFN4O — CID 58531992

IUPAC(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H14ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h4-6,8-9H,1-3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8-,9+/m0/s1
InChIKeyBQHACCAHWOJTAL-JWIUVKOKSA-N
MW284.72 g/mol
LogP1.58
Rot. Bonds3

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

(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58531992) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58531992
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H14ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h4-6,8-9H,1-3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8-,9+/m0/s1
InChIKeyBQHACCAHWOJTAL-JWIUVKOKSA-N
XLogP1.58
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 58531992) is (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BQHACCAHWOJTAL-JWIUVKOKSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h4-6,8-9H,1-3H2,(H2,15,19)(H,16,17,18)/t5-,6+,8-,9+/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 284.72 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58531992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).