tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate

C29H29F2N3O4 — CID 169270725

IUPACtert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)OC(C)(C)C)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1
InChIInChI=1S/C29H29F2N3O4/c1-15-13-18(17(3)33-20-11-8-12-32-23(20)28(36)38-29(4,5)6)26-19(14-15)24(35)16(2)25(37-26)21-9-7-10-22(34-21)27(30)31/h7-14,17,27,33H,1-6H3/t17-/m1/s1
InChIKeyJXAYLTYTLSVQQF-QGZVFWFLSA-N
MW521.56 g/mol
LogP6.93
Rot. Bonds6

About tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate

tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate (PubChem CID 169270725) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate
PubChem CID169270725
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Nametert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)OC(C)(C)C)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1
InChIInChI=1S/C29H29F2N3O4/c1-15-13-18(17(3)33-20-11-8-12-32-23(20)28(36)38-29(4,5)6)26-19(14-15)24(35)16(2)25(37-26)21-9-7-10-22(34-21)27(30)31/h7-14,17,27,33H,1-6H3/t17-/m1/s1
InChIKeyJXAYLTYTLSVQQF-QGZVFWFLSA-N
XLogP6.93
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carbonitrile
CID 174211070
3-[[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166146559
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 174171051
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 174171935
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169269486
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
methyl 3-[[(1R)-1-(2-bromo-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 166146808
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate (CID 169270725) is tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate is Cc1cc([C@@H](C)Nc2cccnc2C(=O)OC(C)(C)C)c2oc(-c3cccc(C(F)F)n3)c(C)c(=O)c2c1.
What is the InChIKey of tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate?
The InChIKey is JXAYLTYTLSVQQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-15-13-18(17(3)33-20-11-8-12-32-23(20)28(36)38-29(4,5)6)26-19(14-15)24(35)16(2)25(37-26)21-9-7-10-22(34-21)27(30)31/h7-14,17,27,33H,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate?
tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate has a molecular weight of 521.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R)-1-[2-[6-(difluoromethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 169270725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).