N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

C20H18F4N4O — CID 167482522

IUPACN-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC1CN(C2COc3ccccc3[C@@H]2Nc2nccc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H18F4N4O/c21-11-8-28(9-11)15-10-29-16-4-2-1-3-12(16)18(15)27-19-13-7-17(20(22,23)24)26-14(13)5-6-25-19/h1-7,11,15,18,26H,8-10H2,(H,25,27)/t15?,18-/m0/s1
InChIKeyRTQWSRNVOGTJMO-PKHIMPSTSA-N
MW406.38 g/mol
LogP4.15
Rot. Bonds3

About N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 167482522) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID167482522
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC NameN-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC1CN(C2COc3ccccc3[C@@H]2Nc2nccc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H18F4N4O/c21-11-8-28(9-11)15-10-29-16-4-2-1-3-12(16)18(15)27-19-13-7-17(20(22,23)24)26-14(13)5-6-25-19/h1-7,11,15,18,26H,8-10H2,(H,25,27)/t15?,18-/m0/s1
InChIKeyRTQWSRNVOGTJMO-PKHIMPSTSA-N
XLogP4.15
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine with MolForge

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Related Compounds

N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482434
N-[(3R,4S)-3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837757
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carbonitrile
CID 156838162
N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837916
N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661543
N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 172508654
N-[(3R,4S)-3-[3-(methylsulfonimidoyl)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661582
3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
CID 156838111
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958433
N-[(3R,4S)-3-[(3S)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958909
N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958634
4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 167482522) is N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is FC1CN(C2COc3ccccc3[C@@H]2Nc2nccc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is RTQWSRNVOGTJMO-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H18F4N4O/c21-11-8-28(9-11)15-10-29-16-4-2-1-3-12(16)18(15)27-19-13-7-17(20(22,23)24)26-14(13)5-6-25-19/h1-7,11,15,18,26H,8-10H2,(H,25,27)/t15?,18-/m0/s1.
What are the key properties of N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 406.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 167482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).