1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C24H21F2N3O4 — CID 139328578

IUPAC1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(OC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1ccccn1
InChIInChI=1S/C24H21F2N3O4/c1-14(20-7-2-3-11-27-20)33-24(31)29-21-10-12-32-22-16(21)5-4-6-17(22)23(30)28-15-8-9-18(25)19(26)13-15/h2-9,11,13-14,21H,10,12H2,1H3,(H,28,30)(H,29,31)/t14?,21-/m0/s1
InChIKeyNTOFUBBCSOWUFC-YNNZGITBSA-N
MW453.45 g/mol
LogP4.92
Rot. Bonds5

About 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 139328578) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID139328578
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(OC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1ccccn1
InChIInChI=1S/C24H21F2N3O4/c1-14(20-7-2-3-11-27-20)33-24(31)29-21-10-12-32-22-16(21)5-4-6-17(22)23(30)28-15-8-9-18(25)19(26)13-15/h2-9,11,13-14,21H,10,12H2,1H3,(H,28,30)(H,29,31)/t14?,21-/m0/s1
InChIKeyNTOFUBBCSOWUFC-YNNZGITBSA-N
XLogP4.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
N-(3,4-difluorophenyl)-4-(1-pyridin-4-ylethoxy)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348428
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348432
(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride
CID 161401572
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
N-(3,4-difluorophenyl)-4-pyridin-3-yl-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348376
(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;4-chloropyrimidine;(4S)-N-(3,4-difluorophenyl)-4-(pyrimidin-4-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 158806797
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 139328578) is 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is CC(OC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1ccccn1.
What is the InChIKey of 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is NTOFUBBCSOWUFC-YNNZGITBSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-14(20-7-2-3-11-27-20)33-24(31)29-21-10-12-32-22-16(21)5-4-6-17(22)23(30)28-15-8-9-18(25)19(26)13-15/h2-9,11,13-14,21H,10,12H2,1H3,(H,28,30)(H,29,31)/t14?,21-/m0/s1.
What are the key properties of 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 453.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 139328578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).