6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide

C27H25FN6O3 — CID 149422019

IUPAC6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide
SMILES[C-]#[N+]c1nc(-c2c(F)cnc3cc(-c4ncc(C(=O)N(C)C)cc4C)oc23)ccc1NC1CCOCC1
InChIInChI=1S/C27H25FN6O3/c1-15-11-16(27(35)34(3)4)13-31-24(15)22-12-21-25(37-22)23(18(28)14-30-21)19-5-6-20(26(29-2)33-19)32-17-7-9-36-10-8-17/h5-6,11-14,17,32H,7-10H2,1,3-4H3
InChIKeyYTIZFRNKIXFFPM-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.24
Rot. Bonds5

About 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide

6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide (PubChem CID 149422019) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide
PubChem CID149422019
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide
SMILES[C-]#[N+]c1nc(-c2c(F)cnc3cc(-c4ncc(C(=O)N(C)C)cc4C)oc23)ccc1NC1CCOCC1
InChIInChI=1S/C27H25FN6O3/c1-15-11-16(27(35)34(3)4)13-31-24(15)22-12-21-25(37-22)23(18(28)14-30-21)19-5-6-20(26(29-2)33-19)32-17-7-9-36-10-8-17/h5-6,11-14,17,32H,7-10H2,1,3-4H3
InChIKeyYTIZFRNKIXFFPM-UHFFFAOYSA-N
XLogP5.24
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide?
The IUPAC name of 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide (CID 149422019) is 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide is [C-]#[N+]c1nc(-c2c(F)cnc3cc(-c4ncc(C(=O)N(C)C)cc4C)oc23)ccc1NC1CCOCC1.
What is the InChIKey of 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide?
The InChIKey is YTIZFRNKIXFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-15-11-16(27(35)34(3)4)13-31-24(15)22-12-21-25(37-22)23(18(28)14-30-21)19-5-6-20(26(29-2)33-19)32-17-7-9-36-10-8-17/h5-6,11-14,17,32H,7-10H2,1,3-4H3.
What are the key properties of 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide?
6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-7-[6-isocyano-5-(oxan-4-ylamino)-2-pyridinyl]furo[3,2-b]pyridin-2-yl]-N,N,5-trimethylpyridine-3-carboxamide is sourced from PubChem (CID 149422019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).