(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

C28H26ClF2N7O3 — CID 134535187

IUPAC(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H26ClF2N7O3/c1-16-5-4-8-24(28(41)32-13-17-6-2-3-7-20(17)34-27(16)40)37-15-33-21(12-25(37)39)19-11-18(29)9-10-23(19)38-14-22(26(30)31)35-36-38/h2-3,6-7,9-12,14-16,24,26H,4-5,8,13H2,1H3,(H,32,41)(H,34,40)/t16-,24+/m1/s1
InChIKeyPQSLLICQISETMO-GYCJOSAFSA-N
MW582.01 g/mol
LogP4.70
Rot. Bonds4

About (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (PubChem CID 134535187) has the molecular formula C28H26ClF2N7O3 and a molecular weight of 582.01 g/mol. Its IUPAC name is (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.

Molecular Properties

Compound Name(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
PubChem CID134535187
Molecular FormulaC28H26ClF2N7O3
Molecular Weight582.01 g/mol
Exact Mass581.18
IUPAC Name(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H26ClF2N7O3/c1-16-5-4-8-24(28(41)32-13-17-6-2-3-7-20(17)34-27(16)40)37-15-33-21(12-25(37)39)19-11-18(29)9-10-23(19)38-14-22(26(30)31)35-36-38/h2-3,6-7,9-12,14-16,24,26H,4-5,8,13H2,1H3,(H,32,41)(H,34,40)/t16-,24+/m1/s1
InChIKeyPQSLLICQISETMO-GYCJOSAFSA-N
XLogP4.70
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The IUPAC name of (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (CID 134535187) is (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.
What is the SMILES notation for (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The canonical SMILES for (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O.
What is the InChIKey of (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The InChIKey is PQSLLICQISETMO-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H26ClF2N7O3/c1-16-5-4-8-24(28(41)32-13-17-6-2-3-7-20(17)34-27(16)40)37-15-33-21(12-25(37)39)19-11-18(29)9-10-23(19)38-14-22(26(30)31)35-36-38/h2-3,6-7,9-12,14-16,24,26H,4-5,8,13H2,1H3,(H,32,41)(H,34,40)/t16-,24+/m1/s1.
What are the key properties of (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione has a molecular weight of 582.01 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is sourced from PubChem (CID 134535187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).