6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C24H19ClF5N7O — CID 165405658

IUPAC6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2c(C(F)F)ccnc2N)c1C(F)(F)F
InChIInChI=1S/C24H19ClF5N7O/c1-10-6-15(31)36-19(17(10)24(28,29)30)12-7-14-16-20(18(12)25)38-5-4-37(23(16)35-9-34-14)8-13-11(21(26)27)2-3-33-22(13)32/h2-3,6-7,9,21H,4-5,8H2,1H3,(H2,31,36)(H2,32,33)
InChIKeyDIDBIVCNMIHEHF-UHFFFAOYSA-N
MW551.91 g/mol
LogP5.57
Rot. Bonds4

About 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405658) has the molecular formula C24H19ClF5N7O and a molecular weight of 551.91 g/mol. Its IUPAC name is 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405658
Molecular FormulaC24H19ClF5N7O
Molecular Weight551.91 g/mol
Exact Mass551.13
IUPAC Name6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2c(C(F)F)ccnc2N)c1C(F)(F)F
InChIInChI=1S/C24H19ClF5N7O/c1-10-6-15(31)36-19(17(10)24(28,29)30)12-7-14-16-20(18(12)25)38-5-4-37(23(16)35-9-34-14)8-13-11(21(26)27)2-3-33-22(13)32/h2-3,6-7,9,21H,4-5,8H2,1H3,(H2,31,36)(H2,32,33)
InChIKeyDIDBIVCNMIHEHF-UHFFFAOYSA-N
XLogP5.57
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.91
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
CID 169488820
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-[(2R)-2-methylpyrrolidin-2-yl]propan-1-one
CID 172439018
(E)-1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-(7-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-yl)prop-2-en-1-one
CID 172441743
[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-piperidin-4-ylmethanone
CID 172442144
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-[(2R)-piperidin-2-yl]propan-1-one
CID 172443964
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-2-[(3S)-pyrrolidin-3-yl]ethanone
CID 172445185
3-amino-1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]propan-1-one
CID 172446546
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-(3-aminooxolan-3-yl)propan-1-one
CID 172447773
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-pyrrolidin-3-ylprop-2-yn-1-one
CID 172447990
(E)-1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-(5,6,7,8-tetrahydro-2,7-naphthyridin-1-yl)prop-2-en-1-one
CID 172448976
(E)-1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-13-fluoro-16-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-3-(5,6,7,8-tetrahydro-2,7-naphthyridin-1-yl)prop-2-en-1-one
CID 172449453

Frequently Asked Questions

What is the IUPAC name of 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405658) is 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2c(C(F)F)ccnc2N)c1C(F)(F)F.
What is the InChIKey of 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DIDBIVCNMIHEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5N7O/c1-10-6-15(31)36-19(17(10)24(28,29)30)12-7-14-16-20(18(12)25)38-5-4-37(23(16)35-9-34-14)8-13-11(21(26)27)2-3-33-22(13)32/h2-3,6-7,9,21H,4-5,8H2,1H3,(H2,31,36)(H2,32,33).
What are the key properties of 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 551.91 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[[2-amino-4-(difluoromethyl)-3-pyridinyl]methyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).