cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

C18H16F2N4O2 — CID 163251817

IUPACcis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ncc(F)c(C)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C18H16F2N4O2/c1-8-13(20)7-22-18(26-2)15(8)11-6-21-16-9(11)3-4-14(23-16)24-17(25)10-5-12(10)19/h3-4,6-7,10,12H,5H2,1-2H3,(H2,21,23,24,25)/t10-,12+/m1/s1
InChIKeyNTCJIWOECHYVKN-PWSUYJOCSA-N
MW358.35 g/mol
LogP3.38
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163251817) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID163251817
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namecis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ncc(F)c(C)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C18H16F2N4O2/c1-8-13(20)7-22-18(26-2)15(8)11-6-21-16-9(11)3-4-14(23-16)24-17(25)10-5-12(10)19/h3-4,6-7,10,12H,5H2,1-2H3,(H2,21,23,24,25)/t10-,12+/m1/s1
InChIKeyNTCJIWOECHYVKN-PWSUYJOCSA-N
XLogP3.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163251817) is cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1ncc(F)c(C)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is NTCJIWOECHYVKN-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-8-13(20)7-22-18(26-2)15(8)11-6-21-16-9(11)3-4-14(23-16)24-17(25)10-5-12(10)19/h3-4,6-7,10,12H,5H2,1-2H3,(H2,21,23,24,25)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).