N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H19F5N4O2 — CID 167482525

IUPACN-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2c(c1)OC[C@H](C1(F)CCOCC1)[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C21H19F5N4O2/c22-11-1-2-12-15(7-11)32-9-14(20(23)3-5-31-6-4-20)17(12)30-19-13-8-16(21(24,25)26)29-18(13)27-10-28-19/h1-2,7-8,10,14,17H,3-6,9H2,(H2,27,28,29,30)/t14-,17-/m0/s1
InChIKeyIITOFMIJAJGJCT-YOEHRIQHSA-N
MW454.40 g/mol
LogP4.80
Rot. Bonds3

About N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482525) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482525
Molecular FormulaC21H19F5N4O2
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC NameN-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2c(c1)OC[C@H](C1(F)CCOCC1)[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C21H19F5N4O2/c22-11-1-2-12-15(7-11)32-9-14(20(23)3-5-31-6-4-20)17(12)30-19-13-8-16(21(24,25)26)29-18(13)27-10-28-19/h1-2,7-8,10,14,17H,3-6,9H2,(H2,27,28,29,30)/t14-,17-/m0/s1
InChIKeyIITOFMIJAJGJCT-YOEHRIQHSA-N
XLogP4.80
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548
N-[(3S,4S)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838120
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
N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482560
N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482729
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
1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
CID 167482683
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
1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
CID 167482691
N-[(1R,2S)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837959
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-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482675

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482525) is N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc2c(c1)OC[C@H](C1(F)CCOCC1)[C@H]2Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IITOFMIJAJGJCT-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c22-11-1-2-12-15(7-11)32-9-14(20(23)3-5-31-6-4-20)17(12)30-19-13-8-16(21(24,25)26)29-18(13)27-10-28-19/h1-2,7-8,10,14,17H,3-6,9H2,(H2,27,28,29,30)/t14-,17-/m0/s1.
What are the key properties of N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 454.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-7-fluoro-3-(4-fluorooxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).