(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

C24H19F3N4O2 — CID 160996496

IUPAC(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
SMILESCc1cc(C(F)F)c(-c2cc3c(n4cnnc24)CCc2c(F)ccc4c2[C@H](CO4)CO3)cn1
InChIInChI=1S/C24H19F3N4O2/c1-12-6-15(23(26)27)17(8-28-12)16-7-21-19(31-11-29-30-24(16)31)4-2-14-18(25)3-5-20-22(14)13(9-32-20)10-33-21/h3,5-8,11,13,23H,2,4,9-10H2,1H3/t13-/m1/s1
InChIKeyTVHWSDSHOOGQPP-CYBMUJFWSA-N
MW452.44 g/mol
LogP4.83
Rot. Bonds2

About (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene

(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene (PubChem CID 160996496) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene.

Molecular Properties

Compound Name(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
PubChem CID160996496
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
SMILESCc1cc(C(F)F)c(-c2cc3c(n4cnnc24)CCc2c(F)ccc4c2[C@H](CO4)CO3)cn1
InChIInChI=1S/C24H19F3N4O2/c1-12-6-15(23(26)27)17(8-28-12)16-7-21-19(31-11-29-30-24(16)31)4-2-14-18(25)3-5-20-22(14)13(9-32-20)10-33-21/h3,5-8,11,13,23H,2,4,9-10H2,1H3/t13-/m1/s1
InChIKeyTVHWSDSHOOGQPP-CYBMUJFWSA-N
XLogP4.83
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene with MolForge

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Related Compounds

(15R)-21-fluoro-10-(4-methylpyrimidin-5-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 158051732
(15R)-21-fluoro-10-(5-fluoro-3-methyl-2-pyridinyl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;formic acid
CID 158040940
(15R)-21-fluoro-10-(4-methylimidazol-1-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 159229642
[3-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-2-pyridinyl]methanol
CID 159830562
5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
CID 157343965
(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286218
(15R)-10-[2-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311780
(15R)-21-fluoro-10-(2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;hydrochloride
CID 165101331
(15R)-21-fluoro-10-(4-methyl-1,3-oxazol-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311563
(15S)-10-(2,4-dimethylpyrimidin-5-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286215
(15R)-10-(3-chloro-2-methyl-4-pyridinyl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 167078465
(15R)-21-fluoro-10-(3-fluoro-2-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311489

Frequently Asked Questions

What is the IUPAC name of (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The IUPAC name of (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene (CID 160996496) is (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene.
What is the SMILES notation for (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The canonical SMILES for (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene is Cc1cc(C(F)F)c(-c2cc3c(n4cnnc24)CCc2c(F)ccc4c2[C@H](CO4)CO3)cn1.
What is the InChIKey of (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
The InChIKey is TVHWSDSHOOGQPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-12-6-15(23(26)27)17(8-28-12)16-7-21-19(31-11-29-30-24(16)31)4-2-14-18(25)3-5-20-22(14)13(9-32-20)10-33-21/h3,5-8,11,13,23H,2,4,9-10H2,1H3/t13-/m1/s1.
What are the key properties of (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene?
(15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene has a molecular weight of 452.44 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-10-[4-(difluoromethyl)-6-methyl-3-pyridinyl]-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene is sourced from PubChem (CID 160996496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).