(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine

C25H28FN5O2 — CID 167503191

IUPAC(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
SMILESCOc1cc(-c2ccc3c(c2F)COc2nc(N4CC[C@@H](NC(C)(C)C)C4)ccc2-3)cnn1
InChIInChI=1S/C25H28FN5O2/c1-25(2,3)29-16-9-10-31(13-16)21-8-7-19-18-6-5-17(15-11-22(32-4)30-27-12-15)23(26)20(18)14-33-24(19)28-21/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3/t16-/m1/s1
InChIKeyDDJJKIILUOUHIL-MRXNPFEDSA-N
MW449.53 g/mol
LogP4.21
Rot. Bonds4

About (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine

(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine (PubChem CID 167503191) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
PubChem CID167503191
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
SMILESCOc1cc(-c2ccc3c(c2F)COc2nc(N4CC[C@@H](NC(C)(C)C)C4)ccc2-3)cnn1
InChIInChI=1S/C25H28FN5O2/c1-25(2,3)29-16-9-10-31(13-16)21-8-7-19-18-6-5-17(15-11-22(32-4)30-27-12-15)23(26)20(18)14-33-24(19)28-21/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3/t16-/m1/s1
InChIKeyDDJJKIILUOUHIL-MRXNPFEDSA-N
XLogP4.21
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine (CID 167503191) is (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine is COc1cc(-c2ccc3c(c2F)COc2nc(N4CC[C@@H](NC(C)(C)C)C4)ccc2-3)cnn1.
What is the InChIKey of (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
The InChIKey is DDJJKIILUOUHIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-25(2,3)29-16-9-10-31(13-16)21-8-7-19-18-6-5-17(15-11-22(32-4)30-27-12-15)23(26)20(18)14-33-24(19)28-21/h5-8,11-12,16,29H,9-10,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine?
(3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine has a molecular weight of 449.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-1-[7-fluoro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 167503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).