2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile

C24H22FN7O2 — CID 155311537

IUPAC2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
SMILESCn1nc(C(C)(C)C#N)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C24H22FN7O2/c1-24(2,11-26)20-7-17(31(3)30-20)14-6-19-23(32-12-28-29-22(14)32)27-8-15-16(25)4-5-18-21(15)13(9-33-18)10-34-19/h4-7,12-13,27H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyROHQHPHGYWHTQM-CYBMUJFWSA-N
MW459.49 g/mol
LogP3.55
Rot. Bonds2

About 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile

2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile (PubChem CID 155311537) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
PubChem CID155311537
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
SMILESCn1nc(C(C)(C)C#N)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C24H22FN7O2/c1-24(2,11-26)20-7-17(31(3)30-20)14-6-19-23(32-12-28-29-22(14)32)27-8-15-16(25)4-5-18-21(15)13(9-33-18)10-34-19/h4-7,12-13,27H,8-10H2,1-3H3/t13-/m1/s1
InChIKeyROHQHPHGYWHTQM-CYBMUJFWSA-N
XLogP3.55
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[5-[(15S)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155286198
(15S)-21-fluoro-10-(3-fluoro-1-methylpyrazol-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 155128524
(15R)-10-(5-ethyl-2-methyl-1,2,4-triazol-3-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
CID 155311979
1-[5-[(15S)-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-heptaen-10-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 155128505
(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-ethenyl-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 155128548
(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
(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
21-fluoro-10-(6-methyl-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 167078476
(15R)-21-fluoro-10-[2-(trifluoromethyl)-3-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 155311851
(15S)-21-fluoro-10-(2-methoxypyrimidin-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 155286083
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile (CID 155311537) is 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile is Cn1nc(C(C)(C)C#N)cc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@H](CO3)CO2.
What is the InChIKey of 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The InChIKey is ROHQHPHGYWHTQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-24(2,11-26)20-7-17(31(3)30-20)14-6-19-23(32-12-28-29-22(14)32)27-8-15-16(25)4-5-18-21(15)13(9-33-18)10-34-19/h4-7,12-13,27H,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile has a molecular weight of 459.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(15R)-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-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 155311537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).