(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

C40H34Cl2F4N8O4 — CID 158806797

IUPAC(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
SMILESCl.Clc1ccncn1.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.O=C(Nc1ccc(F)c(F)c1)c1cccc2c1OCC[C@@H]2Nc1ccncn1
InChIInChI=1S/C20H16F2N4O2.C16H14F2N2O2.C4H3ClN2.ClH/c21-15-5-4-12(10-16(15)22)25-20(27)14-3-1-2-13-17(7-9-28-19(13)14)26-18-6-8-23-11-24-18;17-12-5-4-9(8-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;5-4-1-2-6-3-7-4;/h1-6,8,10-11,17H,7,9H2,(H,25,27)(H,23,24,26);1-5,8,14H,6-7,19H2,(H,20,21);1-3H;1H/t17-;14-;;/m00../s1
InChIKeyIQHVGVBGTKGISW-RQMIFYOSSA-N
MW837.66 g/mol
LogP8.49
Rot. Bonds6

About (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

(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 (PubChem CID 158806797) has the molecular formula C40H34Cl2F4N8O4 and a molecular weight of 837.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158806797
Molecular FormulaC40H34Cl2F4N8O4
Molecular Weight837.66 g/mol
Exact Mass836.20
IUPAC Name(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
SMILESCl.Clc1ccncn1.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.O=C(Nc1ccc(F)c(F)c1)c1cccc2c1OCC[C@@H]2Nc1ccncn1
InChIInChI=1S/C20H16F2N4O2.C16H14F2N2O2.C4H3ClN2.ClH/c21-15-5-4-12(10-16(15)22)25-20(27)14-3-1-2-13-17(7-9-28-19(13)14)26-18-6-8-23-11-24-18;17-12-5-4-9(8-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;5-4-1-2-6-3-7-4;/h1-6,8,10-11,17H,7,9H2,(H,25,27)(H,23,24,26);1-5,8,14H,6-7,19H2,(H,20,21);1-3H;1H/t17-;14-;;/m00../s1
InChIKeyIQHVGVBGTKGISW-RQMIFYOSSA-N
XLogP8.49
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.66
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
(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
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
N-(3,4-difluorophenyl)-4-pyridin-3-yl-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348376
1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139328578
(4S)-4-amino-N-(3,4-difluorophenyl)-6-nitro-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348572
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)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 161190860
N-(3,4-difluorophenyl)-4-(1-pyridin-4-ylethoxy)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348428
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Clc1ccncn1.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.O=C(Nc1ccc(F)c(F)c1)c1cccc2c1OCC[C@@H]2Nc1ccncn1.
What is the InChIKey of (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?
The InChIKey is IQHVGVBGTKGISW-RQMIFYOSSA-N. The full InChI is InChI=1S/C20H16F2N4O2.C16H14F2N2O2.C4H3ClN2.ClH/c21-15-5-4-12(10-16(15)22)25-20(27)14-3-1-2-13-17(7-9-28-19(13)14)26-18-6-8-23-11-24-18;17-12-5-4-9(8-13(12)18)20-16(21)11-3-1-2-10-14(19)6-7-22-15(10)11;5-4-1-2-6-3-7-4;/h1-6,8,10-11,17H,7,9H2,(H,25,27)(H,23,24,26);1-5,8,14H,6-7,19H2,(H,20,21);1-3H;1H/t17-;14-;;/m00../s1.
What are the key properties of (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?
(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 has a molecular weight of 837.66 g/mol, XLogP of 8.49, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158806797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).