N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C21H17F2N5O2 — CID 90420079

IUPACN-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12
InChIInChI=1S/C21H17F2N5O2/c1-30-18-3-2-13(22)8-14(18)19-15-9-17(27-20(15)25-10-16(19)23)12-4-6-28(7-5-12)21(29)26-11-24/h2-4,8-10H,5-7H2,1H3,(H,25,27)(H,26,29)
InChIKeyNLLJPNLEHKBAKJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.80
Rot. Bonds3

About N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90420079) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90420079
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12
InChIInChI=1S/C21H17F2N5O2/c1-30-18-3-2-13(22)8-14(18)19-15-9-17(27-20(15)25-10-16(19)23)12-4-6-28(7-5-12)21(29)26-11-24/h2-4,8-10H,5-7H2,1H3,(H,25,27)(H,26,29)
InChIKeyNLLJPNLEHKBAKJ-UHFFFAOYSA-N
XLogP3.80
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90420079) is N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C(=O)NC#N)CC3)cc12.
What is the InChIKey of N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NLLJPNLEHKBAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-30-18-3-2-13(22)8-14(18)19-15-9-17(27-20(15)25-10-16(19)23)12-4-6-28(7-5-12)21(29)26-11-24/h2-4,8-10H,5-7H2,1H3,(H,25,27)(H,26,29).
What are the key properties of N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90420079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).