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

C18H16F2N4O3 — CID 163250838

IUPACcis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ncc(F)c(OC)c1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3F)ccc12
InChIInChI=1S/C18H16F2N4O3/c1-26-15-12(20)7-22-18(27-2)14(15)10-6-21-16-8(10)3-4-13(23-16)24-17(25)9-5-11(9)19/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,25)/t9-,11+/m0/s1
InChIKeyVNHIHZIOHUJJSS-GXSJLCMTSA-N
MW374.35 g/mol
LogP3.08
Rot. Bonds5

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

cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163250838) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID163250838
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Namecis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ncc(F)c(OC)c1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3F)ccc12
InChIInChI=1S/C18H16F2N4O3/c1-26-15-12(20)7-22-18(27-2)14(15)10-6-21-16-8(10)3-4-13(23-16)24-17(25)9-5-11(9)19/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,25)/t9-,11+/m0/s1
InChIKeyVNHIHZIOHUJJSS-GXSJLCMTSA-N
XLogP3.08
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163250838) is cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1ncc(F)c(OC)c1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3F)ccc12.
What is the InChIKey of cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is VNHIHZIOHUJJSS-GXSJLCMTSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-26-15-12(20)7-22-18(27-2)14(15)10-6-21-16-8(10)3-4-13(23-16)24-17(25)9-5-11(9)19/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,25)/t9-,11+/m0/s1.
What are the key properties of cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-fluoro-N-[3-(5-fluoro-2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163250838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).