cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C18H17FN4O2 — CID 163250696

IUPACcis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1ncccc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C18H17FN4O2/c1-2-25-18-11(4-3-7-20-18)13-9-21-16-10(13)5-6-15(22-16)23-17(24)12-8-14(12)19/h3-7,9,12,14H,2,8H2,1H3,(H2,21,22,23,24)/t12-,14+/m1/s1
InChIKeyPUSPDSWAIRSPEX-OCCSQVGLSA-N
MW340.36 g/mol
LogP3.32
Rot. Bonds5

About cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163250696) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163250696
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Namecis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1ncccc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C18H17FN4O2/c1-2-25-18-11(4-3-7-20-18)13-9-21-16-10(13)5-6-15(22-16)23-17(24)12-8-14(12)19/h3-7,9,12,14H,2,8H2,1H3,(H2,21,22,23,24)/t12-,14+/m1/s1
InChIKeyPUSPDSWAIRSPEX-OCCSQVGLSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163250696) is cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1ncccc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is PUSPDSWAIRSPEX-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-25-18-11(4-3-7-20-18)13-9-21-16-10(13)5-6-15(22-16)23-17(24)12-8-14(12)19/h3-7,9,12,14H,2,8H2,1H3,(H2,21,22,23,24)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163250696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).