N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

C21H20F2N4O2 — CID 134348432

IUPACN-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCn1nccc1CNC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C21H20F2N4O2/c1-27-14(7-9-25-27)12-24-19-8-10-29-20-15(19)3-2-4-16(20)21(28)26-13-5-6-17(22)18(23)11-13/h2-7,9,11,19,24H,8,10,12H2,1H3,(H,26,28)
InChIKeyDZQHGLQNFSSFFG-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.56
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 134348432) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID134348432
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCn1nccc1CNC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C21H20F2N4O2/c1-27-14(7-9-25-27)12-24-19-8-10-29-20-15(19)3-2-4-16(20)21(28)26-13-5-6-17(22)18(23)11-13/h2-7,9,11,19,24H,8,10,12H2,1H3,(H,26,28)
InChIKeyDZQHGLQNFSSFFG-UHFFFAOYSA-N
XLogP3.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(3,4-difluorophenyl)-4-(1-pyridin-4-ylethoxy)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348428
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
(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
(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
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 134348432) is N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is Cn1nccc1CNC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is DZQHGLQNFSSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-27-14(7-9-25-27)12-24-19-8-10-29-20-15(19)3-2-4-16(20)21(28)26-13-5-6-17(22)18(23)11-13/h2-7,9,11,19,24H,8,10,12H2,1H3,(H,26,28).
What are the key properties of N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?
N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 134348432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).