US20230339978, Example 2

C18H13ClFN5O — CID 169305669

IUPACcis-(1S,2S)-N-[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC1[C@H]([C@H]1F)C(=O)NC2=NN3C=CC(=CC3=C2)C4=CN=C5C(=C4Cl)C=CN5
InChIInChI=1S/C18H13ClFN5O/c19-16-11-1-3-21-17(11)22-8-13(16)9-2-4-25-10(5-9)6-15(24-25)23-18(26)12-7-14(12)20/h1-6,8,12,14H,7H2,(H,21,22)(H,23,24,26)/t12-,14+/m1/s1
InChIKeyPELIWNRKLAFPFO-OCCSQVGLSA-N
MW369.80 g/mol
LogP2.70
Rot. Bonds3

About US20230339978, Example 2

US20230339978, Example 2 (PubChem CID 169305669) has the molecular formula C18H13ClFN5O and a molecular weight of 369.80 g/mol. Its IUPAC name is cis-(1S,2S)-N-[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameUS20230339978, Example 2
PubChem CID169305669
Molecular FormulaC18H13ClFN5O
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namecis-(1S,2S)-N-[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC1[C@H]([C@H]1F)C(=O)NC2=NN3C=CC(=CC3=C2)C4=CN=C5C(=C4Cl)C=CN5
InChIInChI=1S/C18H13ClFN5O/c19-16-11-1-3-21-17(11)22-8-13(16)9-2-4-25-10(5-9)6-15(24-25)23-18(26)12-7-14(12)20/h1-6,8,12,14H,7H2,(H,21,22)(H,23,24,26)/t12-,14+/m1/s1
InChIKeyPELIWNRKLAFPFO-OCCSQVGLSA-N
XLogP2.70
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity568

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of US20230339978, Example 2?
The IUPAC name of US20230339978, Example 2 (CID 169305669) is cis-(1S,2S)-N-[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for US20230339978, Example 2?
The canonical SMILES for US20230339978, Example 2 is C1[C@H]([C@H]1F)C(=O)NC2=NN3C=CC(=CC3=C2)C4=CN=C5C(=C4Cl)C=CN5.
What is the InChIKey of US20230339978, Example 2?
The InChIKey is PELIWNRKLAFPFO-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H13ClFN5O/c19-16-11-1-3-21-17(11)22-8-13(16)9-2-4-25-10(5-9)6-15(24-25)23-18(26)12-7-14(12)20/h1-6,8,12,14H,7H2,(H,21,22)(H,23,24,26)/t12-,14+/m1/s1.
What are the key properties of US20230339978, Example 2?
US20230339978, Example 2 has a molecular weight of 369.80 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for US20230339978, Example 2 is sourced from PubChem (CID 169305669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).